The Liu-Parr power series expansion of the Pauli kinetic energy functional with the incorporation of shell-inducing traits: Atoms

Modified Fourth-Order Kinetic Energy Gradient Expansion with Hartree Potential-Dependent Coefficients

(2017) Lucian A. Constantin et al.   Journal of Chemical Theory and Computation

Approximating the Pauli Potential in Bound Coulomb Systems

(2016) Kati Finzel   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

About the compatibility between ansatzes and constraints for a local formulation of orbital-free density functional theory

(2016) Kati Finzel   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

(2016) Edison X. Salazar et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

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

Subsystem density functional theory with meta-generalized gradient approximation exchange-correlation functionals

(2015) Szymon Śmiga et al.   JOURNAL OF CHEMICAL PHYSICS

Atomic shell structure determined by the curvature of the electron position uncertainty

(2015) Miroslav Kohout   MOLECULAR PHYSICS

Orbital free DFT versus single density equation: a perspective through quantum domain behavior of a classically chaotic system

(2015) Debdutta Chakraborty et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Alternative to the Kohn-Sham equations: The Pauli potential differential equation

(2015) H. Levämäki et al.   PHYSICAL REVIEW A

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

Reply to “Comment on ‘Single-point kinetic energy density functionals: A pointwise kinetic energy density analysis and numerical convergence investigation’ ”

(2015) Junchao Xia et al.   PHYSICAL REVIEW B

Comment on “Single-point kinetic energy density functionals: A pointwise kinetic energy density analysis and numerical convergence investigation”

(2015) S. B. Trickey 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

Molecular Binding in Post-Kohn–Sham Orbital-Free DFT

(2014) Alex Borgoo et al.   Journal of Chemical Theory and Computation

Density Scaling of Noninteracting Kinetic Energy Functionals

(2013) Alex Borgoo et al.   Journal of Chemical Theory and Computation

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

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

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

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

Out of one, many — Using moment expansions of the virial relation to deduce universal density functionals from a single system

(2009) Paul W. Ayers et al.   CANADIAN JOURNAL OF CHEMISTRY

Challenges in Modeling Materials Properties Without Experimental Input

(2008) E. A. Carter   SCIENCE