Visualisation and orbital-free parametrisation of the large-Z scaling of the kinetic energy density of atoms

Visualization and analysis of the Kohn-Sham kinetic energy density and its orbital-free description in molecules

(2016) Antonio C. Cancio et al.   JOURNAL OF CHEMICAL PHYSICS

Large-Scale Computations in Chemistry: A Bird’s Eye View of a Vibrant Field

(2015) Alexey V. Akimov et al.   CHEMICAL REVIEWS

Communication: A new class of non-empirical explicit density functionals on the third rung of Jacob’s ladder

(2015) Piotr de Silva et al.   JOURNAL OF 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

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

Strongly Constrained and Appropriately Normed Semilocal Density Functional

(2015) Jianwei Sun et al.   PHYSICAL REVIEW LETTERS

Semilocal density functional obeying a strongly tightened bound for exchange

(2015) Jianwei Sun et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Shell-structure-based functionals for the kinetic energy

(2015) K. Finzel   THEORETICAL CHEMISTRY ACCOUNTS

Using the electron localization function to correct for confinement physics in semi-local density functional theory

(2014) Feng Hao et al.   JOURNAL OF CHEMICAL PHYSICS

Angular momentum dependent orbital-free density functional theory: Formulation and implementation

(2014) Youqi Ke et al.   PHYSICAL REVIEW B

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

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

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

Possible origin of the discrepancy in Peierls stresses of fcc metals: First-principles simulations of dislocation mobility in aluminum

(2013) Ilgyou Shin et al.   PHYSICAL REVIEW B

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

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

Density Functionals that Recognize Covalent, Metallic, and Weak Bonds

(2013) Jianwei Sun et al.   PHYSICAL REVIEW LETTERS

Generalized Gradient Approximations of the Noninteracting Kinetic Energy from the Semiclassical Atom Theory: Rationalization of the Accuracy of the Frozen Density Embedding Theory for Nonbonded Interactions

(2011) S. Laricchia et al.   Journal of Chemical Theory and Computation

Orbital-Free DFT Simulations of Elastic Response and Tensile Yielding of Ultrathin [111] Al Nanowires

(2011) Linda Hung et al.   Journal of Physical Chemistry C

Semiclassical Neutral Atom as a Reference System in Density Functional Theory

(2011) Lucian A. Constantin et al.   PHYSICAL REVIEW LETTERS

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

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

Nonlocal orbital-free kinetic energy density functional for semiconductors

(2010) Chen Huang et al.   PHYSICAL REVIEW B

Non-empirical derivation of the parameter in the B88 exchange functional

(2009) Peter Elliott et al.   CANADIAN JOURNAL OF 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

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces

(2008) John P. Perdew et al.   PHYSICAL REVIEW LETTERS