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Exact results for the charge and spin densities, exchange-correlation potentials, and density-functional eigenvalues
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Outgoing claims: the papers this work cites, builds on, or argues with.
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New approach in the microscopic Fermi systems theory
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Nonlocal density functional calculation of the electron affinity of atoms
inferred← citeshttps://doi.org/10.1016/0375-9601(96)00054-0openalex-snapshot
Analytical asymptotic structure of the exchange and correlation potentials at a metal surface
inferred← citeshttps://doi.org/10.1016/0921-4526(93)90289-iopenalex-snapshot
Electronic structure of copper/diamond interfaces including effects of interfacial hydrogen
inferred← citeshttps://doi.org/10.1016/0921-5107(92)90308-vopenalex-snapshot
Electronic excitation energies in Schottky barriers
inferred← citeshttps://doi.org/10.1016/b0-08-043748-6/01097-5openalex-snapshot
MO Description of Transition Metal Complexes by DFT and INDO/S
inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.14828-0openalex-snapshot
Density Functional Theories and Coordination Chemistry
inferred← citeshttps://doi.org/10.1016/b978-0-12-809835-6.00004-9openalex-snapshot
Intermolecular Interaction Energies from Kohn–Sham Random Phase Approximation Correlation Methods
inferred← citeshttps://doi.org/10.1016/b978-0-323-90049-2.00002-0openalex-snapshot
Density-functional theory
inferred← citeshttps://doi.org/10.1016/b978-0-323-91738-4.00005-1openalex-snapshot
Density-functional theory for electronic excited states
inferred← citeshttps://doi.org/10.1016/b978-0-444-81573-6.50084-0openalex-snapshot
Electronic structure of copper/diamond interfaces including effects of interfacial hydrogen
inferred← citeshttps://doi.org/10.1016/b978-008044163-4/50009-7openalex-snapshot
Computer Simulations
inferred← citeshttps://doi.org/10.1016/j.aop.2007.11.011openalex-snapshot
Three-loop corrections in a covariant effective field theory
inferred← citeshttps://doi.org/10.1016/j.cam.2025.117125openalex-snapshot
Numerical analysis of multi-patch discontinuous Galerkin isogeometric method for full-potential electronic structure calculations
inferred← citeshttps://doi.org/10.1016/j.carbon.2020.04.008openalex-snapshot
Exploring the role of electronic structure on photo-catalytic behavior of carbon-nitride polymorphs
inferred← citeshttps://doi.org/10.1016/j.ccr.2014.12.016openalex-snapshot
A theoretical perspective on charge transfer in photocatalysis. The example of Ir-based systems
inferred← citeshttps://doi.org/10.1016/j.chemphys.2004.05.026openalex-snapshot
Electronic and optical properties of functionalized carbon chains with the localized Hartree–Fock and conventional Kohn–Sham methods
inferred← citeshttps://doi.org/10.1016/j.chemphys.2006.04.019openalex-snapshot
On the influence of diameter and length on the properties of armchair single-walled carbon nanotubes: A theoretical chemistry approach
inferred← citeshttps://doi.org/10.1016/j.chemphys.2006.06.041openalex-snapshot
Avoiding self-repulsion in density functional description of biased molecular junctions
inferred← citeshttps://doi.org/10.1016/j.chemphys.2011.05.020openalex-snapshot
Accurate singlet and triplet excitation energies using the Localized Hartree–Fock Kohn–Sham potential
inferred← citeshttps://doi.org/10.1016/j.chemphys.2016.08.024openalex-snapshot
Vibrational properties of fractionally charged molecules and their relevance for molecular electronics and electrochemistry
inferred← citeshttps://doi.org/10.1016/j.chemphys.2018.09.040openalex-snapshot
Electronic structure and photoelectron spectroscopy of manganese dihalides from quantum chemical methods and Dyson orbitals
inferred← citeshttps://doi.org/10.1016/j.comptc.2015.11.007openalex-snapshot
A theoretical quantum study of the intramolecular interactions and chemical reactivity of polymorphs A and B of famotidine in the gas, DMSO, and aqueous phases
inferred← citeshttps://doi.org/10.1016/j.comptc.2016.09.019openalex-snapshot
Ionization dynamics of orbitals and high-harmonic generation of N 2 and CO molecules at the various XC potentials by TD-DFT
inferred← citeshttps://doi.org/10.1016/j.cpc.2025.109995openalex-snapshot
Automated workflow for non-empirical Wannier-localized optimal tuning of range-separated hybrid functionals
inferred← citeshttps://doi.org/10.1016/j.cplett.2005.08.060openalex-snapshot
Hybrid functional with separated range
inferred← citeshttps://doi.org/10.1016/j.cplett.2005.11.112openalex-snapshot
Failure of time-dependent density functional methods for excitations in spatially separated systems
inferred← citeshttps://doi.org/10.1016/j.cplett.2006.02.025openalex-snapshot
Self-interaction error of local density functionals for alkali–halide dissociation
inferred← citeshttps://doi.org/10.1016/j.cplett.2008.08.105openalex-snapshot
Study of asymptotic decay of electronic density for excited states including auto-ionizing states of many-electron systems
inferred← citeshttps://doi.org/10.1016/j.cplett.2011.07.061openalex-snapshot
Linearity condition for orbital energies in density functional theory (II): Application to global hybrid functionals
inferred← citeshttps://doi.org/10.1016/j.cplett.2011.10.055openalex-snapshot
Frozen density embedding calculations with the orbital-dependent localized Hartree–Fock Kohn–Sham potential
inferred← citeshttps://doi.org/10.1016/j.cplett.2011.12.017openalex-snapshot
Increasing the applicability of DFT I: Non-variational correlation corrections from Hartree–Fock DFT for predicting transition states
inferred← citeshttps://doi.org/10.1016/j.cplett.2012.11.045openalex-snapshot
Exchange-correlation asymptotics and high harmonic spectra
inferred← citeshttps://doi.org/10.1016/j.cplett.2012.11.065openalex-snapshot
Shannon entropy density as a descriptor of Coulomb systems
inferred← citeshttps://doi.org/10.1016/j.cplett.2014.10.065openalex-snapshot
Linearity condition for orbital energies in density functional theory (V): Extension to excited state calculations
inferred← citeshttps://doi.org/10.1016/j.cplett.2017.11.019openalex-snapshot
Koopmans’ theorem and its density-functional-theory analog assessed in evaluation of the red shift of vertical ionization potential upon complexation
inferred← citeshttps://doi.org/10.1016/j.cplett.2018.07.023openalex-snapshot
Extrapolation of polymer gap by combining cluster and periodic boundary condition calculations with Hückel theory
inferred← citeshttps://doi.org/10.1016/j.cplett.2021.138851openalex-snapshot
Using random numbers to obtain Kohn-Sham potential for a given density
inferred← citeshttps://doi.org/10.1016/j.jelechem.2007.01.009openalex-snapshot
Redox free energies and one-electron energy levels in density functional theory based ab initio molecular dynamics
inferred← citeshttps://doi.org/10.1016/j.jelechem.2026.120134openalex-snapshot
A practical grand canonical framework for electrocatalytic modelling with potential-dependent interfacial thermodynamics
inferred← citeshttps://doi.org/10.1016/j.mseb.2008.10.024openalex-snapshot
Challenges for ab initio defect modeling
inferred← citeshttps://doi.org/10.1016/j.nanoen.2023.108838openalex-snapshot
Electronic structure of polytetrafluoroethylene with surface states and its role on contact electrification
inferred← citeshttps://doi.org/10.1016/j.nuclphysa.2007.08.008openalex-snapshot
Loop corrections and naturalness in a chiral effective field theory
inferred← citeshttps://doi.org/10.1016/j.orgel.2010.11.025openalex-snapshot
Calculation of solid state molecular ionisation energies and electron affinities for organic semiconductors
inferred← citeshttps://doi.org/10.1016/j.physleta.2008.01.050openalex-snapshot
Exact asymptotic solution of the Della Sala–Görling integral equation for the exchange-only potential for Be-like atomic ions at large Z
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