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Hellmann-Feynman and Virial Theorems in the X α Method

https://doi.org/10.1063/1.1678599
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Outgoing claims: the papers this work cites, builds on, or argues with.

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inferredcites →https://doi.org/10.1103/physrev.82.538openalex-snapshot
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Self-Consistent-Field Xα Cluster Method for Polyatomic Molecules and Solids
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THE USE OF THE HELLMANN–FEYNMAN THEOREM TO CALCULATE MOLECULAR ENERGIES

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Self-consistent self-interaction corrected density functional theory calculations for atoms using Fermi-Löwdin orbitals: Optimized Fermi-orbital descriptors for Li–Kr
inferred← citeshttps://doi.org/10.1063/1.5057355openalex-snapshot
On the calculation of the stress tensor in real-space Kohn-Sham density functional theory
inferred← citeshttps://doi.org/10.1063/5.0006189openalex-snapshot
Using electronegativity and hardness to test density functionals
inferred← citeshttps://doi.org/10.1063/5.0016783openalex-snapshot
Real-space formulation of the stress tensor for O(N) density functional theory: Application to high temperature calculations
inferred← citeshttps://doi.org/10.1063/5.0228431openalex-snapshot
Determination of reduced density matrices in the doubly occupied configuration interaction space: A Hellmann–Feynman theorem approach
inferred← citeshttps://doi.org/10.1080/01418619208201564openalex-snapshot
Theoretical investigation of (111) stacking faults in aluminium
inferred← citeshttps://doi.org/10.1088/0022-3700/6/11/018openalex-snapshot
Atomic polarizabilities and shielding factors with a local linear response method
inferred← citeshttps://doi.org/10.1088/0022-3700/8/13/007openalex-snapshot
On the optimization of local linear response calculations of atomic properties
inferred← citeshttps://doi.org/10.1088/0022-3719/12/21/009openalex-snapshot
Momentum-space formalism for the total energy of solids
inferred← citeshttps://doi.org/10.1088/0022-3719/13/19/007openalex-snapshot
The virial and Hellmann-Feynman theorems of an inhomogeneous electron gas
inferred← citeshttps://doi.org/10.1088/0022-3719/17/10/005openalex-snapshot
The direct correlation function of inhomogeneous quantum liquids
inferred← citeshttps://doi.org/10.1088/0034-4885/44/2/002openalex-snapshot
Self-consistent energy band calculations
inferred← citeshttps://doi.org/10.1088/0305-4608/13/4/015openalex-snapshot
Rigid muffin-tin model for interatomic forces in metals
inferred← citeshttps://doi.org/10.1088/0305-4608/9/6/013openalex-snapshot
Analysis of LMTO band results for A15 compounds by pressure calculations
inferred← citeshttps://doi.org/10.1088/0953-4075/40/1/010openalex-snapshot
A new expression for the one-particle kinetic energy as a density functional
inferred← citeshttps://doi.org/10.1088/0953-4075/42/2/025001openalex-snapshot
Density functional for the ground-state energy of artificial two-electron atoms with harmonic confinement
inferred← citeshttps://doi.org/10.1088/0953-8984/1/11/004openalex-snapshot
Energy theorems in constrained density-functional theory
inferred← citeshttps://doi.org/10.1088/0953-8984/13/33/301openalex-snapshot
Pressure formulae for liquid metals and plasmas based on the density-functional theory
inferred← citeshttps://doi.org/10.1088/2632-2153/ad13b9openalex-snapshot
Physics-enhanced neural networks for equation-of-state calculations
inferred← citeshttps://doi.org/10.1103/physreva.32.2010openalex-snapshot
Hellmann-Feynman, virial, and scaling requisites for the exact universal density functionals. Shape of the correlation potential and diamagnetic susceptibility for atoms
inferred← citeshttps://doi.org/10.1103/physreva.40.5256openalex-snapshot
Many-electron effects on transport processes in dense helium
inferred← citeshttps://doi.org/10.1103/physreva.81.064503openalex-snapshot
Differential equation for the Dirac single-particle first-order density matrix in terms of the ground-state electron density
inferred← citeshttps://doi.org/10.1103/physrevb.106.085108openalex-snapshot
Ionic forces and stress tensor in all-electron density functional theory calculations using an enriched finite-element basis
inferred← citeshttps://doi.org/10.1103/physrevb.11.3658openalex-snapshot
Cohesive energy and the P V relation for fcc neon in two variants of the Xα model
inferred← citeshttps://doi.org/10.1103/physrevb.15.5302openalex-snapshot
The virial theorem and the surface energy of an electron gas
inferred← citeshttps://doi.org/10.1103/physrevb.16.5093openalex-snapshot
Electronic structure of ferromagnetic hcp cobalt. II. Cohesive energy and core exchange splittings
inferred← citeshttps://doi.org/10.1103/physrevb.24.5445openalex-snapshot
Self-consistent electronic structure of a vacancy in aluminum
inferred← citeshttps://doi.org/10.1103/physrevb.24.6795openalex-snapshot
Virial theorem in the density-functional formalism: Forces in H2
inferred← citeshttps://doi.org/10.1103/physrevb.26.1743openalex-snapshot
Local-density-functional methods in two-dimensionally periodic systems. Hydrogen and beryllium monolayers
inferred← citeshttps://doi.org/10.1103/physrevb.26.3259openalex-snapshot
Theory of lattice-dynamical properties of solids: Application to Si and Ge
inferred← citeshttps://doi.org/10.1103/physrevb.27.7769openalex-snapshot
Pressure and virial theorem in pseudopotential formalism
inferred← citeshttps://doi.org/10.1103/physrevb.28.4510openalex-snapshot
Symmetric lattice distortions around deep-level impurities in semiconductors: Vacancy and substitutional Cu in silicon
inferred← citeshttps://doi.org/10.1103/physrevb.28.6687openalex-snapshot
Microscopic analysis of interatomic forces in transition metals with lattice distortions
inferred← citeshttps://doi.org/10.1103/physrevb.30.1754openalex-snapshot
Force and virial formula in the linear combination of atomic orbitals Xα method and its application to oxygen chemisorption on the Al(111) and Mg(0001) surfaces
inferred← citeshttps://doi.org/10.1103/physrevb.31.1804openalex-snapshot
Electronic and structural properties of sodium clusters
inferred← citeshttps://doi.org/10.1103/physrevb.31.5015openalex-snapshot
Electronic structure of intermetallic LiTl and NaTl
inferred← citeshttps://doi.org/10.1103/physrevb.31.5327openalex-snapshot
Structural properties of tetrahedrally coordinated crystals from first-principles calculations of pressure and total energies
inferred← citeshttps://doi.org/10.1103/physrevb.31.6541openalex-snapshot
Total-energy gradients and lattice distortions at point defects in semiconductors
inferred← citeshttps://doi.org/10.1103/physrevb.32.2141openalex-snapshot
Orbital forces in the density-functional formalism: Application to the copper dimer
inferred← citeshttps://doi.org/10.1103/physrevb.32.3780openalex-snapshot
Quantum-mechanical theory of stress and force
inferred← citeshttps://doi.org/10.1103/physrevb.32.7979openalex-snapshot
Theoretical study of stacking faults in silicon
inferred← citeshttps://doi.org/10.1103/physrevb.33.8436openalex-snapshot
First-principles determination of the sublinear dependence of the direct &) on hydrostatic pressure
inferred← citeshttps://doi.org/10.1103/physrevb.34.2088openalex-snapshot
Orbital forces and chemical bonding in density-functional theory: Application to first-row dimers
inferred← citeshttps://doi.org/10.1103/physrevb.34.8296openalex-snapshot
Microscopic stress tensors in quantum systems
inferred← citeshttps://doi.org/10.1103/physrevb.41.10344openalex-snapshot
Harris functional and related methods for calculating total energies in density-functional theory
inferred← citeshttps://doi.org/10.1103/physrevb.41.2763openalex-snapshot
Tip-sample interaction effects in scanning-tunneling and atomic-force microscopy
inferred← citeshttps://doi.org/10.1103/physrevb.41.9701openalex-snapshot
Total-energy and pressure calculations for random substitutional alloys
inferred← citeshttps://doi.org/10.1103/physrevb.46.10411openalex-snapshot
Theoretical study of short- and long-range forces and atom transfer in scanning force microscopy
inferred← citeshttps://doi.org/10.1103/physrevb.50.14587openalex-snapshot
Ab initiocalculation of thermodynamic properties of silicon
inferred← citeshttps://doi.org/10.1103/physrevb.50.2221openalex-snapshot
Phonon dispersions of silicon and germanium from first-principles calculations
inferred← citeshttps://doi.org/10.1103/physrevb.57.1427openalex-snapshot
Fractional occupancies and temperature in electronic-structure calculations
inferred← citeshttps://doi.org/10.1103/physrevb.59.13741openalex-snapshot
Ab initiocalculation of optical-mode frequencies in compressed solid hydrogen
inferred← citeshttps://doi.org/10.1103/physrevb.59.5120openalex-snapshot
Interpretation of long-range interatomic force
inferred← citeshttps://doi.org/10.1103/physrevb.61.7795openalex-snapshot
Atomic force microscope as an open system and the Ehrenfest force
inferred← citeshttps://doi.org/10.1103/physrevb.9.3985openalex-snapshot
Simplification of total-energy and pressure calculations in solids
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