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

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

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

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

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

Orbital-free density functional theory implementation with the projector augmented-wave method

(2014) Jouko Lehtomäki 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

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

Topology maps of bond descriptors based on the kinetic energy density and the essence of chemical bonding

(2013) Heiko Jacobsen   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

Issues and challenges in orbital-free density functional calculations

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

Laplacian-based models for the exchange energy

(2012) A. C. Cancio et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Scaling properties of exchange and correlation holes of the valence shell of second-row atoms

(2012) A. C. Cancio et al.   PHYSICAL REVIEW A

Richard F. W. Bader: A True Pioneer

(2011) Chérif F. Matta et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

Construction of an optimal GGA functional for molecules and solids

(2011) Philipp Haas et al.   PHYSICAL REVIEW B

Semiclassical Neutral Atom as a Reference System in Density Functional Theory

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

Introducing PROFESS 2.0: A parallelized, fully linear scaling program for orbital-free density functional theory calculations

(2010) Linda Hung et al.   COMPUTER PHYSICS COMMUNICATIONS

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

Laplacian-level density functionals for the exchange-correlation energy of low-dimensional nanostructures

(2010) S. Pittalis et al.   PHYSICAL REVIEW B

Nonlocal orbital-free kinetic energy density functional for semiconductors

(2010) Chen Huang et al.   PHYSICAL REVIEW B

Regularized Gradient Expansion for Atoms, Molecules, and Solids

(2009) Adrienn Ruzsinszky et al.   Journal of Chemical Theory and Computation

Physical Understanding through Variational Reasoning: Electron Sharing and Covalent Bonding†

(2009) Klaus Ruedenberg et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Orbital-free energy functional for electrons in two dimensions

(2009) S. Pittalis et al.   PHYSICAL REVIEW B

Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry

(2009) John P. Perdew et al.   PHYSICAL REVIEW LETTERS

Construction of a generalized gradient approximation by restoring the density-gradient expansion and enforcing a tight Lieb–Oxford bound

(2008) Yan Zhao et al.   JOURNAL OF CHEMICAL PHYSICS