Approximating the Pauli Potential in Bound Coulomb Systems

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

(2016) Kati Finzel   JOURNAL OF CHEMICAL PHYSICS

About the atomic shell structure in real space and the Pauli exclusion principle

(2016) K. Finzel   THEORETICAL CHEMISTRY ACCOUNTS

Reinvestigation of the ideal atomic shell structure and its application in orbital-free density functional theory

(2016) K. Finzel   THEORETICAL CHEMISTRY ACCOUNTS

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

Generalized interatomic pair-potential function

(2014) Jianing Colin Xie et al.   CHEMICAL PHYSICS LETTERS

Finite-temperature orbital-free DFT molecular dynamics: Coupling Profess and Quantum Espresso

(2014) Valentin V. Karasiev et al.   COMPUTER PHYSICS COMMUNICATIONS

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

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

Orbital-free density functional theory implementation with the projector augmented-wave method

(2014) Jouko Lehtomäki et al.   JOURNAL OF CHEMICAL PHYSICS

Issues and challenges in orbital-free density functional calculations

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

Functional derivative of the kinetic energy functional for spherically symmetric systems

(2011) Á. Nagy   JOURNAL OF CHEMICAL PHYSICS

Failure of the Weizsäcker kinetic energy functional for one-, two-, and three-electron distribution functions

(2011) Debajit Chakraborty et al.   JOURNAL OF MATHEMATICAL CHEMISTRY

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

Condition on the Kohn–Sham kinetic energy and modern parametrization of the Thomas–Fermi density

(2009) Donghyung Lee et al.   JOURNAL OF CHEMICAL PHYSICS

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