Emphasizing the exchange-correlation potential in functional development (Q60211053)

Density-functional exchange-energy approximation with correct asymptotic behavior

21 January 2018

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Density-functional thermochemistry. III. The role of exact exchange

21 January 2018

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Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields

21 January 2018

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The development of new exchange-correlation functionals

21 January 2018

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Development of New Exchange-Correlation Functionals. 2

21 January 2018

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The development of new exchange-correlation functionals: 3

21 January 2018

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Development and assessment of new exchange-correlation functionals

21 January 2018

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New generalized gradient approximation functionals

21 January 2018

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Energy expressions in density-functional theory using line integrals

21 January 2018

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The asymptotic exchange potential in Kohn–Sham theory

21 January 2018

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Exchange-correlation potential with correct asymptotic behavior

21 January 2018

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Improving virtual Kohn–Sham orbitals and eigenvalues: Application to excitation energies and static polarizabilities

21 January 2018

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From electron densities to Kohn-Sham kinetic energies, orbital energies, exchange-correlation potentials, and exchange-correlation energies

21 January 2018

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Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy

21 January 2018

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Exchange-correlation functionals from ab initio electron densities

21 January 2018

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Effective homogeneity of the exchange-correlation energy functional

21 January 2018

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Accurate exchange-correlation potentials and total-energy components for the helium isoelectronic series

21 January 2018

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An ab initio study of vibrational corrections to the electrical properties of the second-row hydrides

21 January 2018

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Nuclear shielding constants by density functional theory with gauge including atomic orbitals

21 January 2018

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Nickel tetracarbonyl, Ni(CO)4. I. Molecular structure by gaseous electron diffraction. II. Refinement of quadratic force field

21 January 2018

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Nickel carbonyl [Ni(CO)4] and iron carbonyl [Fe(CO)5]: molecular structures in the solid state

21 January 2018

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Time‐dependent Hartree–Fock second‐order molecular properties with a moderately sized basis set. I. The frequency dependence of the dipole polarizability

21 January 2018

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Note on Exchange Phenomena in the Thomas Atom

21 January 2018

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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

21 January 2018

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A Kohn–Sham study of CH4, C6H6, and O3 using functionals incorporating exact exchange

21 January 2018

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