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The method of increments—a wavefunction-based ab initio correlation method for solids
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Electronic and geometrical structure of bulk rutile studied with Hartree-Fock and density functional methods
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Size consistency of an algebraic propagator approach
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Local ab initio Schemes to Include Correlations in the Calculated Band Structure of Semiconductors and Insulators
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Relativistic energy‐consistent pseudopotentials—Recent developments
inferredcites →https://doi.org/10.1002/jcc.540100111openalex-snapshot
Improvements on the direct SCF method
inferredcites →https://doi.org/10.1002/jcc.540140615openalex-snapshot
Comparison of the boys and Pipek–Mezey localizations in the local correlation approach and automatic virtual basis selection
inferredcites →https://doi.org/10.1002/qua.10766openalex-snapshot
Localized molecular orbitals for excited states of polyenals, polyendials, and polyenones
inferredcites →https://doi.org/10.1002/qua.20156openalex-snapshot
Wave‐function‐based ab initio correlation treatment for the buckminsterfullerene C60
inferredcites →https://doi.org/10.1002/qua.560110112openalex-snapshot
A semi‐empirical MO theory for ionization potentials and electron affinities
inferredcites →https://doi.org/10.1002/qua.560220115openalex-snapshot
Intermolecular and intramolecular interactions calculated with ab initio perturbative configuration interaction method using strongly localized orbitals
inferredcites →https://doi.org/10.1002/qua.560230321openalex-snapshot
Application of the many‐body perturbation theory by using localized orbitals
inferredcites →https://doi.org/10.1002/qua.560360405openalex-snapshot
Localization measure and maximum delocalization in molecular systems
inferredcites →https://doi.org/10.1002/qua.560420112openalex-snapshot
Structural and electronic properties of infinite cis and trans polyenes: Perturbation theory of electron correlation effects
inferredcites →https://doi.org/10.1007/3-540-14858-2openalex-snapshot
The Mott Metal-Insulator Transition: Models and Methods
inferredcites →https://doi.org/10.1007/978-3-322-97620-8openalex-snapshot
The Fundamentals of Density Functional Theory
inferredcites →https://doi.org/10.1007/bf00526697openalex-snapshot
Orbital-invariant formulation and second-order gradient evaluation in M�ller-Plesset perturbation theory
inferredcites →https://doi.org/10.1007/bf00553396openalex-snapshot
Comparison of CEPA and CP-MET methods
inferredcites →https://doi.org/10.1007/bf00938691openalex-snapshot
CEPA calculations on open-shell molecules. I. Outline of the method
inferredcites →https://doi.org/10.1007/bf01112867openalex-snapshot
A comparison of variational and non-variational internally contracted multiconfiguration-reference configuration interaction calculations
inferredcites →https://doi.org/10.1007/bf01113534openalex-snapshot
A multi-configuration reference CEPA method based on pair natural orbitals
inferredcites →https://doi.org/10.1007/s00214-001-0305-yopenalex-snapshot
Local-orbital-based correlated ab initio band structure calculations in insulating solids: LiF
inferredcites →https://doi.org/10.1007/s00214-005-0689-1openalex-snapshot
On the application of the incremental scheme to ionic solids: test of different embeddings
inferredcites →https://doi.org/10.1007/s002140050385openalex-snapshot
Ab initio correlation corrections to the Hartree-Fock quasi band-structure of periodic systems employing Wannier-type orbitals
inferredcites →https://doi.org/10.1016/0009-2614(82)80012-2openalex-snapshot
A proper account of core-polarization with pseudopotentials: single valence-electron alkali compounds
inferredcites →https://doi.org/10.1016/0009-2614(83)80703-9openalex-snapshot
Localizability of dynamic electron correlation
inferredcites →https://doi.org/10.1016/0009-2614(83)85018-0openalex-snapshot
SCF and localized orbitals in ethylene: MBPT/CC results and comparison with one-million configuration Cl
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The averaged coupled-pair functional (ACPF): A size-extensive modification of MR CI(SD)
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An efficient method for the evaluation of coupling coefficients in configuration interaction calculations
inferredcites →https://doi.org/10.1016/0009-2614(89)85118-8openalex-snapshot
Electronic structure calculations on workstation computers: The program system turbomole
inferredcites →https://doi.org/10.1016/0009-2614(91)80301-dopenalex-snapshot
The equilibrium geometry of C60 as predicted by second-order (MP2) perturbation theory
inferredcites →https://doi.org/10.1016/0009-2614(92)85587-zopenalex-snapshot
The correlation energy of crystalline silicon
inferredcites →https://doi.org/10.1016/0009-2614(93)85670-jopenalex-snapshot
Multi-reference averaged quadratic coupled-cluster method: a size-extensive modification of multi-reference CI
inferredcites →https://doi.org/10.1016/0009-2614(93)90114-gopenalex-snapshot
Heats of formation of higher fullerenes from ab initio Hartree—Fock and correlation energy functional calculations
inferredcites →https://doi.org/10.1016/0009-2614(94)00815-9openalex-snapshot
Perturbative corrections to account for triple excitations in closed and open shell coupled cluster theories
inferredcites →https://doi.org/10.1016/0009-2614(94)01027-7openalex-snapshot
Can (semi)local density functional theory account for the London dispersion forces?
inferredcites →https://doi.org/10.1016/0009-2614(94)01402-hopenalex-snapshot
A density-functional study of van der Waals forces: rare gas diatomics
inferredcites →https://doi.org/10.1016/0009-2614(96)01067-6openalex-snapshot
An ab initio embedded-cluster approach to electronic structure calculations on perfect solids: a Hartree-Fock study of lithium hydride
inferredcites →https://doi.org/10.1016/0022-3697(91)90029-yopenalex-snapshot
Pseudopotential periodic hartree-fock study of rutile TiO2
inferredcites →https://doi.org/10.1016/0029-5582(60)90140-1openalex-snapshot
Short-range correlations in nuclear wave functions
inferredcites →https://doi.org/10.1016/0029-5582(61)90450-3openalex-snapshot
Compound pair states in imperfect Fermi gases
inferredcites →https://doi.org/10.1016/0038-1098(80)90920-5openalex-snapshot
Self-consistent electronic structure of Si, Ge and diamond by the LMTO-ASA method
inferredcites →https://doi.org/10.1016/0038-1098(86)90218-8openalex-snapshot
Binding energy analysis of solid hydrogen fluoride
inferredcites →https://doi.org/10.1016/0166-1280(96)04518-6openalex-snapshot
Numerical application of the coupled cluster theory with localized orbitals to polymers II. Optimal localization of Wannier functions and the correlation energy in different approximations
inferredcites →https://doi.org/10.1016/0301-0104(89)87048-xopenalex-snapshot
The Ne-Ne interatomic potential revisited
inferredcites →https://doi.org/10.1016/0301-0104(90)89079-6openalex-snapshot
XC and HFD-B potential energy curves for Xe-Xe and related physical properties
inferredcites →https://doi.org/10.1016/b0-12-369401-9/00445-9openalex-snapshot
Density-Functional Theory
inferredcites →https://doi.org/10.1016/j.cplett.2003.07.011openalex-snapshot
Electronic description using both localized and delocalized orbitals: application to a transition metal system
inferredcites →https://doi.org/10.1016/j.cplett.2004.06.118openalex-snapshot
Metallic bonding due to electronic correlations: a quantum chemical ab initio calculation of the cohesive energy of mercury
inferredcites →https://doi.org/10.1016/j.cplett.2004.10.004openalex-snapshot
Multireference configuration interaction treatment of excited-state electron correlation in periodic systems: the band structure of trans-polyacetylene
inferredcites →https://doi.org/10.1016/s0009-2614(00)00066-xopenalex-snapshot
Local perturbative triples correction (T) with linear cost scaling
inferredcites →https://doi.org/10.1016/s0009-2614(00)00137-8openalex-snapshot
An ab initio estimate of correlation effects on the band gap of covalent semiconductors: diamond and silicon
inferredcites →https://doi.org/10.1016/s0009-2614(01)01137-xopenalex-snapshot
Correlated description of multiple bonds using localized active orbitals
inferredcites →https://doi.org/10.1016/s0009-2614(02)01636-6openalex-snapshot
Localized correlation treatment using natural bond orbitals
inferredcites →https://doi.org/10.1016/s0009-2614(02)02038-9openalex-snapshot
Basis set limit binding energies of complexes derived from the basis set extrapolation of fragment correlation energies: applications to hydrogen-bonded systems
inferredcites →https://doi.org/10.1016/s0009-2614(97)01333-xopenalex-snapshot
Non-iterative local second order Møller–Plesset theory
inferredcites →https://doi.org/10.1016/s0009-2614(98)00028-1openalex-snapshot
A Hartree–Fock ab initio band-structure calculation employing Wannier-type orbitals
inferredcites →https://doi.org/10.1016/s0009-2614(98)00111-0openalex-snapshot
Basis-set convergence in correlated calculations on Ne, N2, and H2O
inferredcites →https://doi.org/10.1016/s0009-2614(98)00491-6openalex-snapshot
Multipole approximation of distant pair energies in local MP2 calculations
inferredcites →https://doi.org/10.1016/s0166-1280(01)00593-0openalex-snapshot
A local approach to dynamical correlation
inferredcites →https://doi.org/10.1016/s0301-0104(00)00156-7openalex-snapshot
Correlated ground-state ab initio calculations of polymethineimine
inferredcites →https://doi.org/10.1016/s0301-0104(97)00257-7openalex-snapshot
An incremental approach for correlation contributions to the structural and cohesive properties of polymers. Coupled-cluster study of trans-polyacetylene
inferredcites →https://doi.org/10.1016/s0301-0104(98)00261-4openalex-snapshot
Correlation corrected energy bands of nucleotide base stacks
inferredcites →https://doi.org/10.1021/cr00031a007openalex-snapshot
State of the Art in Counterpoise Theory
inferredcites →https://doi.org/10.1021/j100257a007openalex-snapshot
Can simple localized bond orbitals and coupled cluster methods predict reliable molecular energies?
inferredcites →https://doi.org/10.1021/j150547a012openalex-snapshot
Present Situation of Quantum Chemistry
inferredcites →https://doi.org/10.1021/ja0427247openalex-snapshot
An Efficient Fragment-Based Approach for Predicting the Ground-State Energies and Structures of Large Molecules
inferredcites →https://doi.org/10.1021/jp952807xopenalex-snapshot
Ground State Properties of Hg2. 1. A Pseudopotential Configuration Interaction Study
inferredcites →https://doi.org/10.1023/a:1003737407111openalex-snapshot
Quantum Chemical Treatment of Strong Electron Correlations
inferredcites →https://doi.org/10.1038/213171a0openalex-snapshot
Crystal Structure of Solid Hydrogen Chloride and Deuterium Chloride
inferredcites →https://doi.org/10.1039/ft9908602473openalex-snapshot
Experimental study of the transition from van der Waals, over covalent to metallic bonding in mercury clusters
inferredcites →https://doi.org/10.1063/1.1321295openalex-snapshot
Low-order scaling local correlation methods II: Splitting the Coulomb operator in linear scaling local second-order Møller–Plesset perturbation theory
inferredcites →https://doi.org/10.1063/1.1323265openalex-snapshot
Low-order scaling local electron correlation methods. III. Linear scaling local perturbative triples correction (T)
inferredcites →https://doi.org/10.1063/1.1330207openalex-snapshot
Low-order scaling local electron correlation methods. IV. Linear scaling local coupled-cluster (LCCSD)
inferredcites →https://doi.org/10.1063/1.1414369openalex-snapshot
Atomic orbital Laplace-transformed second-order Møller–Plesset theory for periodic systems
inferredcites →https://doi.org/10.1063/1.1415745openalex-snapshot
A general method to obtain well localized Wannier functions for composite energy bands in linear combination of atomic orbital periodic calculations
inferredcites →https://doi.org/10.1063/1.1470497openalex-snapshot
Low-order scaling local electron correlation methods. V. Connected triples beyond (T): Linear scaling local CCSDT-1b
inferredcites →https://doi.org/10.1063/1.1555123openalex-snapshot
Correlation energy estimates in periodic extended systems using the localized natural bond orbital coupled cluster approach
inferredcites →https://doi.org/10.1063/1.1668917openalex-snapshot
Direct Calculation of Approximate Natural Orbitals and Natural Expansion Coefficients of Atomic and Molecular Electronic Wavefunctions. II. Decoupling of the Pair Equations and Calculation of the Pair Correlation Energies for the Be and LiH Ground States
inferredcites →https://doi.org/10.1063/1.1679283openalex-snapshot
PNO–CI Studies of electron correlation effects. I. Configuration expansion by means of nonorthogonal orbitals, and application to the ground state and ionized states of methane
inferredcites →https://doi.org/10.1063/1.1680868openalex-snapshot
New values of sublimation energy L0 for natural neon and its isotopes
inferredcites →https://doi.org/10.1063/1.1723844openalex-snapshot
Interaction of the van der Waals Type Between Three Atoms
inferredcites →https://doi.org/10.1063/1.1727484openalex-snapshot
On the Correlation Problem in Atomic and Molecular Systems. Calculation of Wavefunction Components in Ursell-Type Expansion Using Quantum-Field Theoretical Methods
inferredcites →https://doi.org/10.1063/1.1733133openalex-snapshot
Density and Expansivity of Solid Xenon
inferredcites →https://doi.org/10.1063/1.1740748openalex-snapshot
Quantum chemical ab initio calculations of correlation effects in complex polymers: Poly(para-phenylene)
inferredcites →https://doi.org/10.1063/1.1769362openalex-snapshot
Second order Møller-Plesset perturbation theory based upon the fragment molecular orbital method
inferredcites →https://doi.org/10.1063/1.1857479openalex-snapshot
Local-MP2 electron correlation method for nonconducting crystals
inferredcites →https://doi.org/10.1063/1.2052708openalex-snapshot
On the accuracy of correlation-energy expansions in terms of local increments
inferredcites →https://doi.org/10.1063/1.430637openalex-snapshot
PNO–CI (pair natural orbital configuration interaction) and CEPA–PNO (coupled electron pair approximation with pair natural orbitals) calculations of molecular systems. I. Outline of the method for closed-shell states
inferredcites →https://doi.org/10.1063/1.433701openalex-snapshot
Thermodynamic consistency of vapor pressure and calorimetric data for argon, krypton, and xenon
inferredcites →https://doi.org/10.1063/1.440693openalex-snapshot
On the computation of electronic correlation energies within the local approach
inferredcites →https://doi.org/10.1063/1.447083openalex-snapshot
Treatment of intershell correlation effects in a b i n i t i o calculations by use of core polarization potentials. Method and application to alkali and alkaline earth atoms
inferredcites →https://doi.org/10.1063/1.448799openalex-snapshot
Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg
inferredcites →https://doi.org/10.1063/1.449481openalex-snapshot
Rates of convergence and error estimation formulas for the Rayleigh–Ritz variational method
inferredcites →https://doi.org/10.1063/1.450025openalex-snapshot
Density functional calculations of molecular bond energies
inferredcites →https://doi.org/10.1063/1.451036openalex-snapshot
Local space approximation for configuration interaction and coupled cluster wave functions
inferredcites →https://doi.org/10.1063/1.452288openalex-snapshot
Energy-adjusted a b i n i t i o pseudopotentials for the first row transition elements
inferredcites →https://doi.org/10.1063/1.452293openalex-snapshot
Fourth-order Mo/ller–Plessett perturbation theory in the local correlation treatment. I. Method
inferredcites →https://doi.org/10.1063/1.454398openalex-snapshot
A b i n i t i o calculations of correlation effects in t r a n s-polyacetylene
inferredcites →https://doi.org/10.1063/1.455354openalex-snapshot
Quasidegenerate variational perturbation theory and the calculation of first-order properties from variational perturbation theory wave functions
inferredcites →https://doi.org/10.1063/1.455556openalex-snapshot
An efficient internally contracted multiconfiguration–reference configuration interaction method
inferredcites →https://doi.org/10.1063/1.456153openalex-snapshot
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
inferredcites →https://doi.org/10.1063/1.456588openalex-snapshot
A fast intrinsic localization procedure applicable for a b i n i t i o and semiempirical linear combination of atomic orbital wave functions
inferredcites →https://doi.org/10.1063/1.456920openalex-snapshot
Electronic correlations in polyethylene
inferredcites →https://doi.org/10.1063/1.458165openalex-snapshot
The repulsive wall of the Ar–Ar interatomic potential reexamined
inferredcites →https://doi.org/10.1063/1.460492openalex-snapshot
Calculation of the dispersion interaction energy by using localized molecular orbitals
inferredcites →https://doi.org/10.1063/1.462569openalex-snapshot
Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions
inferredcites →https://doi.org/10.1063/1.462595openalex-snapshot
Variational principles for reactive collisions based on the generalized Lagrange multiplier method
inferredcites →https://doi.org/10.1063/1.463415openalex-snapshot
On the correlation energy of graphite
inferredcites →https://doi.org/10.1063/1.464480openalex-snapshot
Coupled-cluster methods with noniterative triple excitations for restricted open-shell Hartree–Fock and other general single determinant reference functions. Energies and analytical gradients
inferredcites →https://doi.org/10.1063/1.465823openalex-snapshot
Ab initio correlation calculation for metallic lithium
inferredcites →https://doi.org/10.1063/1.466051openalex-snapshot
A highly accurate interatomic potential for argon
inferredcites →https://doi.org/10.1063/1.466439openalex-snapshot
Gaussian basis sets for use in correlated molecular calculations. IV. Calculation of static electrical response properties
inferredcites →https://doi.org/10.1063/1.469769openalex-snapshot
Pseudospectral localized Mo/ller–Plesset methods: Theory and calculation of conformational energies
inferredcites →https://doi.org/10.1063/1.470521openalex-snapshot
Ab initio calculations of van der Waals interactions in one- and two-dimensional infinite periodic systems
inferredcites →https://doi.org/10.1063/1.471289openalex-snapshot
Local treatment of electron correlation in coupled cluster theory
inferredcites →https://doi.org/10.1063/1.471545openalex-snapshot
Second-order many-body perturbation-theory calculations in extended systems
inferredcites →https://doi.org/10.1063/1.472495openalex-snapshot
Local weak pairs spectral and pseudospectral singles and doubles configuration interaction
inferredcites →https://doi.org/10.1063/1.474051openalex-snapshot
Numerical application of the coupled cluster theory with localized orbitals to polymers. IV. Band structure corrections in model systems and polyacetylene
inferredcites →https://doi.org/10.1063/1.475105openalex-snapshot
Describing van der Waals Interaction in diatomic molecules with generalized gradient approximations: The role of the exchange functional
inferredcites →https://doi.org/10.1063/1.476281openalex-snapshot
Towards a quantum-chemical description of crystalline insulators: A Wannier-function-based Hartree-Fock study of Li2O and Na2O
inferredcites →https://doi.org/10.1063/1.476801openalex-snapshot
Closed-shell interaction in silver and gold chlorides
inferredcites →https://doi.org/10.1063/1.478945openalex-snapshot
Ab initio study of structural and cohesive properties of polymers: Polyiminoborane and polyaminoborane
inferredcites →https://doi.org/10.1063/1.479957openalex-snapshot
Low-order scaling local electron correlation methods. I. Linear scaling local MP2
inferredcites →https://doi.org/10.1063/1.481036openalex-snapshot
Ab initio treatment of electron correlations in polymers: Lithium hydride chain and beryllium hydride polymer
inferredcites →https://doi.org/10.1080/0026897031000082149openalex-snapshot
The use of local orbitals in multireference calculations
inferredcites →https://doi.org/10.1080/00268977000101561openalex-snapshot
The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
inferredcites →https://doi.org/10.1080/00268978800101811openalex-snapshot
Pseudopotentials for main group elements (IIIa through VIIa)
inferredcites →https://doi.org/10.1080/00268978900101821openalex-snapshot
The Kr-Kr potential energy curve and related physical properties; the XC and HFD-B potential models
inferredcites →https://doi.org/10.1080/00268979100102941openalex-snapshot
Ab initio pseudopotentials for Hg through Rn
inferredcites →https://doi.org/10.1080/00268979500102041openalex-snapshot
On the importance of core polarization in heavy post-d elements: a pseudopotential calibration study for X2H6(X = Si, Ge, Sn, Pb)
inferredcites →https://doi.org/10.1080/00268979609482483openalex-snapshot
Dimers of rare gas atoms: CCSD(T), CCSDT and FCI calculations on the (He)2 dimer, CCSD(T) and CCSDT calculations on the (Ne)2 dimer, and CCSD(T) all-electron and pseudopotential calculations on the dimers from (Ne)2 through (Xe)2
inferredcites →https://doi.org/10.1080/002689796174056openalex-snapshot
Ab initio study of the individual interaction energy components in the ground state of the mercury dimer
inferredcites →https://doi.org/10.1103/physreva.38.3098openalex-snapshot
Density-functional exchange-energy approximation with correct asymptotic behavior
inferredcites →https://doi.org/10.1103/physreva.43.4647openalex-snapshot
Closed-form intermediate representations of many-body propagators and resolvent matrices
inferredcites →https://doi.org/10.1103/physreva.53.2140openalex-snapshot
Algebraic propagator approaches and intermediate-state representations. I. The biorthogonal and unitary coupled-cluster methods
inferredcites →https://doi.org/10.1103/physrevb.23.5048openalex-snapshot
Self-interaction correction to density-functional approximations for many-electron systems
inferredcites →https://doi.org/10.1103/physrevb.23.5230openalex-snapshot
Total energies in the tight-binding theory
inferredcites →https://doi.org/10.1103/physrevb.24.6121openalex-snapshot
Ground-state properties of diamond
inferredcites →https://doi.org/10.1103/physrevb.29.1870openalex-snapshot
Electronic excitations in semiconductors. II. Application of the theory to diamond
inferredcites →https://doi.org/10.1103/physrevb.29.6996openalex-snapshot
Structural theory of graphite and graphitic silicon
inferredcites →https://doi.org/10.1103/physrevb.33.8822openalex-snapshot
Density-functional approximation for the correlation energy of the inhomogeneous electron gas
inferredcites →https://doi.org/10.1103/physrevb.37.4678openalex-snapshot
Correlated ground state of diamond reexamined
inferredcites →https://doi.org/10.1103/physrevb.37.785openalex-snapshot
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
inferredcites →https://doi.org/10.1103/physrevb.39.5156openalex-snapshot
Electron correlations in the ground state of silicon
inferredcites →https://doi.org/10.1103/physrevb.43.14248openalex-snapshot
Cohesive energies of crystals
inferredcites →https://doi.org/10.1103/physrevb.44.1057openalex-snapshot
GW-approximation energies and Hartree-Fock bands of semiconductors
inferredcites →https://doi.org/10.1103/physrevb.44.3526openalex-snapshot
Electronic correlations of cubic boron nitride
inferredcites →https://doi.org/10.1103/physrevb.46.1284openalex-snapshot
Structural and electronic properties of titanium dioxide
inferredcites →https://doi.org/10.1103/physrevb.46.6700openalex-snapshot
Correlation energy of diamond
inferredcites →https://doi.org/10.1103/physrevb.47.13105openalex-snapshot
Correlation-energy functional and its high-density limit obtained from a coupling-constant perturbation expansion
inferredcites →https://doi.org/10.1103/physrevb.47.16570openalex-snapshot
Effects of the electron interaction on the electron-lattice coupling in C60
inferredcites →https://doi.org/10.1103/physrevb.48.14944openalex-snapshot
Application of gradient corrections to density-functional theory for atoms and solids
inferredcites →https://doi.org/10.1103/physrevb.49.16181openalex-snapshot
Local approach to electron correlations in ferromagnetic nickel
inferredcites →https://doi.org/10.1103/physrevb.49.4954openalex-snapshot
Relativistic effects in mercury: Atom, clusters, and bulk
inferredcites →https://doi.org/10.1103/physrevb.50.17037openalex-snapshot
Influence of atomic relaxations on the structural properties of SiC polytypes fromab initiocalculations
inferredcites →https://doi.org/10.1103/physrevb.50.17054openalex-snapshot
Ab initiocalculation of structural and lattice-dynamical properties of silicon carbide
inferredcites →https://doi.org/10.1103/physrevb.50.5041openalex-snapshot
Ab initio study of MnO and NiO
inferredcites →https://doi.org/10.1103/physrevb.51.10572openalex-snapshot
Electron correlations for ground-state properties of group-IV semiconductors
inferredcites →https://doi.org/10.1103/physrevb.52.4842openalex-snapshot
Correlation effects in ionic crystals: The cohesive energy of MgO
inferredcites →https://doi.org/10.1103/physrevb.54.13529openalex-snapshot
Correlation effects in MgO and CaO: Cohesive energies and lattice constants
inferredcites →https://doi.org/10.1103/physrevb.54.2556openalex-snapshot
Cohesive energies of cubic III-V semiconductors
inferredcites →https://doi.org/10.1103/physrevb.55.10282openalex-snapshot
Quantum chemical approach to cohesive properties of NiO
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Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensions
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Approaching the theoretical limit in periodic local MP2 calculations with atomic-orbital basis sets: The case of LiH
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Electron correlation contribution to the physisorption of CO on $\rm {Mg}{\rm F}_2$ Mg F2(110)
inferred← citeshttps://doi.org/10.1063/1.4730300openalex-snapshot
A comparative density functional study of the high-pressure phases of solid ZnX, CdX, and HgX (X = S, Se, and Te): Trends and relativistic effects
inferred← citeshttps://doi.org/10.1063/1.4737183openalex-snapshot
Four-body interaction energy for compressed solid krypton from quantum theory
inferred← citeshttps://doi.org/10.1063/1.4759079openalex-snapshot
The embedded many-body expansion for energetics of molecular crystals
inferred← citeshttps://doi.org/10.1063/1.4820906openalex-snapshot
Energy benchmarks for water clusters and ice structures from an embedded many-body expansion
inferred← citeshttps://doi.org/10.1063/1.4826929openalex-snapshot
Pressure dependent stability and structure of carbon dioxide—A density functional study including long-range corrections
inferred← citeshttps://doi.org/10.1063/1.4829898openalex-snapshot
Linear-scaling explicitly correlated treatment of solids: Periodic local MP2-F12 method
inferred← citeshttps://doi.org/10.1063/1.4890439openalex-snapshot
Double-hybrid density-functional theory applied to molecular crystals
inferred← citeshttps://doi.org/10.1063/1.4891861openalex-snapshot
Electron correlation in solids via density embedding theory
inferred← citeshttps://doi.org/10.1063/1.4896230openalex-snapshot
Method of increments for the halogen molecular crystals: Cl, Br, and I
inferred← citeshttps://doi.org/10.1063/1.4898430openalex-snapshot
Communication: A combined periodic density functional and incremental wave-function-based approach for the dispersion-accounting time-resolved dynamics of 4He nanodroplets on surfaces: 4He/graphene
inferred← citeshttps://doi.org/10.1063/1.4916955openalex-snapshot
Communication: Unraveling the 4He droplet-mediated soft-landing from ab initio-assisted and time-resolved density functional simulations: Au@4He300/TiO2(110)
inferred← citeshttps://doi.org/10.1063/1.4921301openalex-snapshot
Periodic local MP2 method employing orbital specific virtuals
inferred← citeshttps://doi.org/10.1063/1.4926879openalex-snapshot
Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. I. An efficient and simple linear scaling local MP2 method that uses an intermediate basis of pair natural orbitals
inferred← citeshttps://doi.org/10.1063/1.4930851openalex-snapshot
High precision quantum-chemical treatment of adsorption: Benchmarking physisorption of molecular hydrogen on graphane
inferred← citeshttps://doi.org/10.1063/1.4930861openalex-snapshot
On the calculation of complete dissociation curves of closed-shell pseudo-onedimensional systems via the complete active space method of increments
inferred← citeshttps://doi.org/10.1063/1.4935050openalex-snapshot
Ab initio calculations of many-body interactions for compressed solid argon
inferred← citeshttps://doi.org/10.1063/1.4941055openalex-snapshot
CCSD(T)/CBS fragment-based calculations of lattice energy of molecular crystals
inferred← citeshttps://doi.org/10.1063/1.4942189openalex-snapshot
Molecular energies from an incremental fragmentation method
inferred← citeshttps://doi.org/10.1063/1.4955317openalex-snapshot
Calculation of the static and dynamical correlation energy of pseudo-one-dimensional beryllium systems via a many-body expansion
inferred← citeshttps://doi.org/10.1063/1.4961301openalex-snapshot
From plane waves to local Gaussians for the simulation of correlated periodic systems
inferred← citeshttps://doi.org/10.1063/1.4983207openalex-snapshot
Dealing with the exponential wall in electronic structure calculations
inferred← citeshttps://doi.org/10.1063/1.4984048openalex-snapshot
A comparison between quantum chemistry and quantum Monte Carlo techniques for the adsorption of water on the (001) LiH surface
inferred← citeshttps://doi.org/10.1063/1.5046908openalex-snapshot
Towards hybrid density functional calculations of molecular crystals via fragment-based methods
inferred← citeshttps://doi.org/10.1063/1.5050329openalex-snapshot
Wavefunctions of macroscopic electron systems
inferred← citeshttps://doi.org/10.1063/1.5091445openalex-snapshot
An optimized twist angle to find the twist-averaged correlation energy applied to the uniform electron gas
inferred← citeshttps://doi.org/10.1063/1.5121370openalex-snapshot
Interaction between water and carbon nanostructures: How good are current density functional approximations?
inferred← citeshttps://doi.org/10.1063/1674-0068/cjcp2109173openalex-snapshot
A new many-body expansion scheme for atomic clusters: Application to nitrogen clusters
inferred← citeshttps://doi.org/10.1063/5.0057752openalex-snapshot
Cluster many-body expansion: A many-body expansion of the electron correlation energy about a cluster mean field reference
inferred← citeshttps://doi.org/10.1063/5.0058904openalex-snapshot
Multiscale modeling of plasma–surface interaction—General picture and a case study of Si and SiO2 etching by fluorocarbon-based plasmas
inferred← citeshttps://doi.org/10.1063/5.0082805openalex-snapshot
Reaction barriers on non-conducting surfaces beyond periodic local MP2: Diffusion of hydrogen on α-Al2O3(0001) as a test case
inferred← citeshttps://doi.org/10.1063/5.0084040openalex-snapshot
Full configuration interaction quantum Monte Carlo treatment of fragments embedded in a periodic mean field
inferred← citeshttps://doi.org/10.1063/5.0095329openalex-snapshot
Breaking covalent bonds in the context of the many-body expansion (MBE). I. The purported “first row anomaly” in XHn(X = C, Si, Ge, Sn;n= 1–4)
inferred← citeshttps://doi.org/10.1063/5.0097642openalex-snapshot
From the gas phase to the solid state: The chemical bonding in the superheavy element flerovium
inferred← citeshttps://doi.org/10.1063/5.0179149openalex-snapshot
Development of a machine learning finite-range nonlocal density functional
inferred← citeshttps://doi.org/10.1063/5.0270254openalex-snapshot
Aperiodic defects in periodic solids
inferred← citeshttps://doi.org/10.1063/5.0319348openalex-snapshot
Multimer embedding for molecular crystals utilizing up to tetramer interactions
inferred← citeshttps://doi.org/10.1063/5.0351457openalex-snapshot
Are multiple proton transfers in (HCO3)2(2−) dimers in kalicinite, KHCO3, coupled to vibrations of heavy atoms? A periodic DFT and LMP2 description
inferred← citeshttps://doi.org/10.1071/ch16489openalex-snapshot
Putting David Craig’s Legacy to Work in Nanotechnology and Biotechnology*
inferred← citeshttps://doi.org/10.1080/00268970701704794openalex-snapshot
Correlation energies for small magnesium clusters in comparison with bulk magnesium
inferred← citeshttps://doi.org/10.1080/00268976.2015.1137644openalex-snapshot
Calculation of Zn, Cd, Hg adsorption on graphene with incremental CCSD(T) and range-separated hybrid DFT*
inferred← citeshttps://doi.org/10.1080/00268976.2018.1444208openalex-snapshot
Towards a multiconfigurational method of increments
inferred← citeshttps://doi.org/10.1080/00268976.2021.1896046openalex-snapshot
Smooth potential-energy surfaces in fragmentation-based local correlation methods for periodic systems
inferred← citeshttps://doi.org/10.1080/00268976.2025.2553619openalex-snapshot
Incremental scheme for high level electronic correlation calculations of large molecular clusters
inferred← citeshttps://doi.org/10.1088/0953-8984/19/34/346217openalex-snapshot
Hartree–Fock ground-state properties for the group 1 alkali metals and the group 11 noble metals
inferred← citeshttps://doi.org/10.1088/0953-8984/22/27/275504openalex-snapshot
The role of electron correlations in the binding properties of Ca, Sr, and Ba
inferred← citeshttps://doi.org/10.1088/0953-8984/22/7/074201openalex-snapshot
Comparison of the incremental and hierarchical methods for crystalline neon
inferred← citeshttps://doi.org/10.1088/0953-8984/22/8/084024openalex-snapshot
Modelling components of future molecular devices
inferred← citeshttps://doi.org/10.1088/0953-8984/24/30/305501openalex-snapshot
Ab initiocalculation of correlation effects for the O 1s core electron binding energy in MgO
inferred← citeshttps://doi.org/10.1088/1742-6596/117/1/012006openalex-snapshot
Comparison of three quantum chemicalab initiomethods for band structure calculations: the hydrogen fluoride chain
inferred← citeshttps://doi.org/10.1088/1742-6596/117/1/012029openalex-snapshot
Quantum-chemical approach to cohesive properties of metallic beryllium
inferred← citeshttps://doi.org/10.1103/physrevb.74.024105openalex-snapshot
From the van der Waals dimer to the solid state of mercury with relativisticab initioand density functional theory
inferred← citeshttps://doi.org/10.1103/physrevb.74.085306openalex-snapshot
Virtual synthesis of artificial molecules of In, Ga, and As with predesigned electronic properties using a self-consistent field method
inferred← citeshttps://doi.org/10.1103/physrevb.74.094102openalex-snapshot
Lattice structure of mercury: Influence of electronic correlation
inferred← citeshttps://doi.org/10.1103/physrevb.75.205123openalex-snapshot
Structural and electronic properties of Mg, Zn, and Cd from Hartree-Fock and density functional calculations including hybrid functionals
inferred← citeshttps://doi.org/10.1103/physrevb.75.245117openalex-snapshot
Wave-function-basedab initiomethod for metals: Application of the incremental scheme to magnesium
inferred← citeshttps://doi.org/10.1103/physrevb.76.085109openalex-snapshot
Ab initiowave function-based methods for excited states in solids: Correlation corrections to the band structure of ionic oxides
inferred← citeshttps://doi.org/10.1103/physrevb.76.214116openalex-snapshot
Ab initiocorrelation calculations for the ground-state properties of group-12 metals Zn and Cd
inferred← citeshttps://doi.org/10.1103/physrevb.77.064101openalex-snapshot
Weighted multibody expansions for computing stable structures of multiatom systems
inferred← citeshttps://doi.org/10.1103/physrevb.79.201105openalex-snapshot
Linear-scaling self-consistent implementation of the van der Waals density functional
inferred← citeshttps://doi.org/10.1103/physrevb.80.064106openalex-snapshot
Equation of state for solid neon from quantum theory
inferred← citeshttps://doi.org/10.1103/physrevb.80.174114openalex-snapshot
Accurate Hartree-Fock energy of extended systems using large Gaussian basis sets
inferred← citeshttps://doi.org/10.1103/physrevb.81.115126openalex-snapshot
Assessing the quality of the random phase approximation for lattice constants and atomization energies of solids
inferred← citeshttps://doi.org/10.1103/physrevb.82.165431openalex-snapshot
Bulk and surface energetics of crystalline lithium hydride: Benchmarks from quantum Monte Carlo and quantum chemistry
inferred← citeshttps://doi.org/10.1103/physrevb.82.205111openalex-snapshot
Convergence of the Møller-Plesset perturbation series for the fcc lattices of neon and argon
inferred← citeshttps://doi.org/10.1103/physrevb.83.205119openalex-snapshot
Wave-function-based approach to quasiparticle bands: Insight into the electronic structure of c -ZnS
inferred← citeshttps://doi.org/10.1103/physrevb.83.245136openalex-snapshot
Local correlation methods for solids: Comparison of incremental and periodic correlation calculations for the argon fcc crystal
inferred← citeshttps://doi.org/10.1103/physrevb.84.235125openalex-snapshot
Ab initiocalculation of d - d excitations in quasi-one-dimensional Cu d9 correlated materials
inferred← citeshttps://doi.org/10.1103/physrevb.84.235146openalex-snapshot
Ab initiocomputation of d - d excitation energies in low-dimensional Ti and V oxychlorides
inferred← citeshttps://doi.org/10.1103/physrevb.85.045444openalex-snapshot
Local correlation method for metals: Benchmarks for surface and adsorption energies
inferred← citeshttps://doi.org/10.1103/physrevb.85.155143openalex-snapshot
Ab initioabsorption spectrum of NiO combining molecular dynamics with the embedded cluster approach in a discrete reaction field
inferred← citeshttps://doi.org/10.1103/physrevb.86.035111openalex-snapshot
Convergence of many-body wave-function expansions using a plane-wave basis: From homogeneous electron gas to solid state systems
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