Local conditions for the Pauli potential in order to yield self-consistent electron densities exhibiting proper atomic shell structure

A simple approximation for the Pauli potential yielding self-consistent electron densities exhibiting proper atomic shell structure

(2015) Kati Finzel   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Shell-structure-based functionals for the kinetic energy

(2015) K. Finzel   THEORETICAL CHEMISTRY ACCOUNTS

ELF and its relatives-A detailed study about the robustness of the atomic shell structure in real space

(2014) Kati Finzel   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Gedanken densities and exact constraints in density functional theory

(2014) John P. Perdew et al.   JOURNAL OF CHEMICAL PHYSICS

Enhanced von Weizsäcker Wang-Govind-Carter kinetic energy density functional for semiconductors

(2014) Ilgyou Shin et al.   JOURNAL OF CHEMICAL PHYSICS

How does the ambiguity of the electronic stress tensor influence its ability to reveal the atomic shell structure

(2013) K. Finzel et al.   THEORETICAL CHEMISTRY ACCOUNTS

Issues and challenges in orbital-free density functional calculations

(2012) V.V. Karasiev et al.   COMPUTER PHYSICS COMMUNICATIONS

Chemical bonding descriptors based on electron density inhomogeneity measure: a comparison with ELI-D

(2012) K. Finzel et al.   THEORETICAL CHEMISTRY ACCOUNTS

Functional derivative of the kinetic energy functional for spherically symmetric systems

(2011) Á. Nagy   JOURNAL OF CHEMICAL PHYSICS

Positivity constraints and information-theoretical kinetic energy functionals

(2011) S. B. Trickey et al.   PHYSICAL REVIEW B

The Pauli potential from the differential virial theorem

(2010) Á. Nagy   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Interacting electrons, spin statistics, and information theory

(2010) L. M. Ghiringhelli et al.   JOURNAL OF CHEMICAL PHYSICS

Atomic shell structure based on inhomogeneity measures of the electron density

(2010) K. Wagner et al.   THEORETICAL CHEMISTRY ACCOUNTS

Alternative descriptors of Coulomb systems and their relationship to the kinetic energy

(2008) Á. Nagy   CHEMICAL PHYSICS LETTERS

ON THE N-REPRESENTABILITY AND UNIVERSALITY OF F[ρ] IN THE HOHENBERG-KOHN-SHAM VERSION OF DENSITY FUNCTIONAL THEORY

(2008) EDUARDO V. LUDEÑA et al.   INTERNATIONAL JOURNAL OF MODERN PHYSICS B

Design of kinetic functionals for many-body electron systems: Combining analytical theory with Monte Carlo sampling of electronic configurations

(2008) Luca M. Ghiringhelli et al.   PHYSICAL REVIEW B