Related references
Note: Only part of the references are listed.Optimizing a parametrized Thomas-Fermi-Dirac-Weizsacker density functional for atoms
L. A. Espinosa Leal et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)
Kohn-Sham kinetic energy density in the nuclear and asymptotic regions: Deviations from the von Weizsacker behavior and applications to density functionals
Fabio Della Sala et al.
PHYSICAL REVIEW B (2015)
Single-point kinetic energy density functionals: A pointwise kinetic energy density analysis and numerical convergence investigation
Junchao Xia et al.
PHYSICAL REVIEW B (2015)
Shell-structure-based functionals for the kinetic energy
K. Finzel
THEORETICAL CHEMISTRY ACCOUNTS (2015)
Finite-temperature orbital-free DFT molecular dynamics: Coupling PROFESS and QUANTUM ESPRESSO
Valentin V. Karasiev et al.
COMPUTER PHYSICS COMMUNICATIONS (2014)
Laplacian-Level Kinetic Energy Approximations Based on the Fourth-Order Gradient Expansion: Global Assessment and Application to the Subsystem Formulation of Density Functional Theory
Savio Laricchia et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
Quantum oscillations in the kinetic energy density: Gradient corrections from the Airy gas
A. Lindmaa et al.
PHYSICAL REVIEW B (2014)
Extracting Information about Chemical Bonding from Molecular Electron Densities via Single Exponential Decay Detector (SEDD)
Piotr de Silva et al.
CHIMIA (2013)
Theory of variational calculation with a scaling correct moment functional to solve the electronic schrodinger equation directly for ground state one-electron density and electronic energy
Sandor Kristyan
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2013)
Variational calculation with general density functional to solve the electronic Schrodinger equation directly for ground state: a recipe for self-consistent field solution
Sandor Kristyan
JOURNAL OF THEORETICAL AND APPLIED PHYSICS (2013)
Issues and challenges in orbital-free density functional calculations
V. V. Karasiev et al.
COMPUTER PHYSICS COMMUNICATIONS (2012)
Generalized-gradient-approximation noninteracting free-energy functionals for orbital-free density functional calculations
Valentin V. Karasiev et al.
PHYSICAL REVIEW B (2012)
An analysis of two local measures of the electronic localization: a comparison with the ELF and the exchange-correlation density results
Luis Rincon et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)
Electron delocalization and bond formation under the ELF framework
J. Contreras-Garcia et al.
THEORETICAL CHEMISTRY ACCOUNTS (2011)
Studies of the energy density functional approach. I. Kinetic energy
Y. Tal et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2010)
How Ambiguous Is the Local Kinetic Energy?
James S. M. Anderson et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2010)
Derivation of von Weizsacker Equation Based on Green-Gauss Theorem
Z. Romanowski et al.
ACTA PHYSICA POLONICA A (2009)
Conditions on the Kohn-Sham Kinetic Energy and Associated Density
S. B. Trickey et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2009)
Condition on the Kohn-Sham kinetic energy and modern parametrization of the Thomas-Fermi density
Donghyung Lee et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Properties of constraint-based single-point approximate kinetic energy functionals
V. V. Karasiev et al.
PHYSICAL REVIEW B (2009)
The Kohn-Sham kinetic energy density as indicator of the electron localization:: Atomic shell structure
Alejandra M. Navarrete-Lopez et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Properties of the multi-electron densities between the Hohenberg-Kohn theorems and variational principle
Sandor Kristyan
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2008)
Kinetic energy density study of some representative semilocal kinetic energy functionals
David Garcia-Aldea et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Laplacian-level density functionals for the kinetic energy density and exchange-correlation energy
John P. Perdew et al.
PHYSICAL REVIEW B (2007)
Born-Oppenheimer interatomic forces from simple, local kinetic energy density functionals
V. V. Karasiev et al.
JOURNAL OF COMPUTER-AIDED MATERIALS DESIGN (2006)
On the significance of ELF basins
A Savin
JOURNAL OF CHEMICAL SCIENCES (2005)
The electron localization function (ELF) and its relatives: interpretations and difficulties
A Savin
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2005)
A reinterpretation of the nature of the Fermi hole
EV Ludeña et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Statistical analysis of the dependence of correlation energy and zero point energy on the nuclear frame and number of electrons in molecular systems
S Kristyán
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2004)
Realizations of the noninteracting kinetic energy functional enhancement factor through local-scaling transformations:: Atoms
EV Ludeña et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2003)
Challenge of creating accurate and effective kinetic-energy functionals
SS Iyengar et al.
PHYSICAL REVIEW A (2001)
Electronic-structure kinetic-energy functional based on atomic local-scaling transformations -: art. no. 062510
VV Karasiev et al.
PHYSICAL REVIEW A (2000)
A method to get an analytical expression for the non-interacting kinetic energy density functional
T Gál et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2000)
Share Paper
