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

Single-point kinetic energy density functionals: A pointwise kinetic energy density analysis and numerical convergence investigation

(2015) Junchao Xia et al.   PHYSICAL REVIEW B

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

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

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

Nonempirical generalized gradient approximation free-energy functional for orbital-free simulations

(2013) Valentin V. Karasiev et al.   PHYSICAL REVIEW B

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

Positivity constraints and information-theoretical kinetic energy functionals

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

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

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