相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。Single-point kinetic energy density functionals: A pointwise kinetic energy density analysis and numerical convergence investigation
Junchao Xia et al.
PHYSICAL REVIEW B (2015)
ELF and Its Relatives-A Detailed Study About the Robustness of the Atomic Shell Structure in Real Space
Kati Finzel
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2014)
Enhanced von Weizsacker Wang-Govind-Carter kinetic energy density functional for semiconductors
Ilgyou Shin et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
How does the ambiguity of the electronic stress tensor influence its ability to reveal the atomic shell structure
K. Finzel et al.
THEORETICAL CHEMISTRY ACCOUNTS (2013)
Issues and challenges in orbital-free density functional calculations
V. V. Karasiev et al.
COMPUTER PHYSICS COMMUNICATIONS (2012)
Chemical bonding descriptors based on electron density inhomogeneity measure: a comparison with ELI-D
K. Finzel et al.
THEORETICAL CHEMISTRY ACCOUNTS (2012)
Positivity constraints and information-theoretical kinetic energy functionals
S. B. Trickey et al.
PHYSICAL REVIEW B (2011)
Atomic shell structure based on inhomogeneity measures of the electron density
K. Wagner et al.
THEORETICAL CHEMISTRY ACCOUNTS (2011)
Interacting electrons, spin statistics, and information theory
L. M. Ghiringhelli et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
How Ambiguous Is the Local Kinetic Energy?
James S. M. Anderson et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2010)
Design of kinetic functionals for many-body electron systems: Combining analytical theory with Monte Carlo sampling of electronic configurations
Luca M. Ghiringhelli et al.
PHYSICAL REVIEW B (2008)
Bonding indicators from electron pair density functionals
Miroslav Kohout
FARADAY DISCUSSIONS (2007)
Electron localization functions and local measures of the covariance
PW Ayers
JOURNAL OF CHEMICAL SCIENCES (2005)
Modern possibilities for calculating some properties of molecules and crystals from the experimental electron density
AI Stash et al.
CRYSTALLOGRAPHY REPORTS (2005)
A measure of electron localizability
M Kohout
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2004)
Local kinetic energy and local temperature in the density-functional theory of electronic structure
PW Ayers et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2002)
Analyzing experimental electron density with the localized-orbital locator
V Tsirelson et al.
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE (2002)
Link between the kinetic- and exchange-energy functionals in the generalized gradient approximation
F Tran et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2002)
The mapping of electronic energy distributions using experimental electron density
VG Tsirelson
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS (2002)
Determination of the electron localization function from electron density
V Tsirelson et al.
CHEMICAL PHYSICS LETTERS (2002)