Alternative Ornstein-Zernike models from the homogeneous electron liquid for density functional theory calculations

Addressing the Coulomb potential singularity in exchange-correlation energy integrals with one-electron and two-electron basis sets

(2012) Rogelio Cuevas-Saavedra et al.   CHEMICAL PHYSICS LETTERS

Symmetric Nonlocal Weighted Density Approximations from the Exchange-Correlation Hole of the Uniform Electron Gas

(2012) Rogelio Cuevas-Saavedra et al.   Journal of Chemical Theory and Computation

Symmetric two-point weighted density approximation for exchange energies

(2012) Rogelio Cuevas-Saavedra et al.   PHYSICAL REVIEW A

EXCHANGE-CORRELATION FUNCTIONALS FROM THE IDENTICAL-PARTICLE ORNSTEIN-ZERNIKE EQUATION: BASIC FORMULATION AND NUMERICAL ALGORITHMS

(2011) ROGELIO CUEVAS-SAAVEDRA et al.   INTERNATIONAL JOURNAL OF MODERN PHYSICS B

Molecular density functional theory of solvation: From polar solvents to water

(2011) Shuangliang Zhao et al.   JOURNAL OF CHEMICAL PHYSICS

Prediction of the Derivative Discontinuity in Density Functional Theory from an Electrostatic Description of the Exchange and Correlation Potential

(2011) Xavier Andrade et al.   PHYSICAL REVIEW LETTERS

Improving Band Gap Prediction in Density Functional Theory from Molecules to Solids

(2011) Xiao Zheng et al.   PHYSICAL REVIEW LETTERS

Nonlocal van der Waals density functional: The simpler the better

(2010) Oleg A. Vydrov et al.   JOURNAL OF CHEMICAL PHYSICS

The Ornstein–Zernike equation in molecular electronic structure theory

(2010) David Case et al.   MOLECULAR PHYSICS

Accurate treatment of solids with the HSE screened hybrid

(2010) Thomas M. Henderson et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Dispersion interactions from a local polarizability model

(2010) Oleg A. Vydrov et al.   PHYSICAL REVIEW A

Coulomb bridge function and the pair-distribution functions of the two-dimensional electron liquid in the quantum regime

(2010) M. W. C. Dharma-wardana   PHYSICAL REVIEW B

Charge density reconstitution from approximate exchange-correlation holes

(2009) Paola Gori-Giorgi et al.   CANADIAN JOURNAL OF CHEMISTRY

Improving the accuracy of the nonlocal van der Waals density functional with minimal empiricism

(2009) Oleg A. Vydrov et al.   JOURNAL OF CHEMICAL PHYSICS

Self-consistent implementation of a nonlocal van der Waals density functional with a Gaussian basis set

(2008) Oleg A. Vydrov et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate solid-state band gaps via screened hybrid electronic structure calculations

(2008) Edward N. Brothers et al.   JOURNAL OF CHEMICAL PHYSICS

A physically motivated sparse cubature scheme with applications to molecular density-functional theory

(2008) Juan I Rodriguez et al.   Journal of Physics A-Mathematical and Theoretical

Fractional charge perspective on the band gap in density-functional theory

(2008) Aron J. Cohen et al.   PHYSICAL REVIEW B

Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction

(2008) Paula Mori-Sánchez et al.   PHYSICAL REVIEW LETTERS

Boson and fermion many-body assemblies: fingerprints of excitations in the ground-state wave functions, with examples of superfluid 4He and the homogeneous correlated electron liquid

(2008) N.H. March   PHYSICS AND CHEMISTRY OF LIQUIDS

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE