Study of some simple approximations to the non-interacting kinetic energy functional

Derivation of von Weizsäcker Equation Based οn Green-Gauss Theorem

(2016) Z. Romanowski et al.   ACTA PHYSICA POLONICA A

Optimizing a parametrized Thomas–Fermi–Dirac–Weizsäcker density functional for atoms

(2015) L. A. Espinosa Leal et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Kohn-Sham kinetic energy density in the nuclear and asymptotic regions: Deviations from the von Weizsäcker behavior and applications to density functionals

(2015) Fabio Della Sala et al.   PHYSICAL REVIEW B

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

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

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

Quantum oscillations in the kinetic energy density: Gradient corrections from the Airy gas

(2014) A. Lindmaa et al.   PHYSICAL REVIEW B

Extracting Information about Chemical Bonding from Molecular Electron Densities via Single Exponential Decay Detector (SEDD)

(2013) Piotr de Silva et al.   CHIMIA

Laplacian-Level Kinetic Energy Approximations Based on the Fourth-Order Gradient Expansion: Global Assessment and Application to the Subsystem Formulation of Density Functional Theory

(2013) Savio Laricchia et al.   Journal of Chemical Theory and Computation

Issues and challenges in orbital-free density functional calculations

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

Theory of variational calculation with a scaling correct moment functional to solve the electronic schrödinger equation directly for ground state one-electron density and electronic energy

(2012) Sandor Kristyan   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Generalized-gradient-approximation noninteracting free-energy functionals for orbital-free density functional calculations

(2012) Valentin V. Karasiev et al.   PHYSICAL REVIEW B

An analysis of two local measures of the electronic localization: a comparison with the ELF and the exchange-correlation density results

(2011) Luis Rincón et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Studies of the energy density functional approach. I. Kinetic energy

(2010) Y. Tal et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

How Ambiguous Is the Local Kinetic Energy?†

(2010) James S. M. Anderson et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Properties of constraint-based single-point approximate kinetic energy functionals

(2010) V. V. Karasiev et al.   PHYSICAL REVIEW B

Electron delocalization and bond formation under the ELF framework

(2010) J. Contreras-García et al.   THEORETICAL CHEMISTRY ACCOUNTS

Conditions on the Kohn-Sham kinetic energy and associated density

(2009) S. B. Trickey et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

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

The Kohn-Sham kinetic energy density as indicator of the electron localization: Atomic shell structure

(2008) Alejandra M. Navarrete-López et al.   JOURNAL OF CHEMICAL PHYSICS

Properties of the multi-electron densities “between” the Hohenberg–Kohn theorems and variational principle

(2008) Sandor Kristyan   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM