Analysis of the kinetic energy functional in the generalized gradient approximation

Using Pauli energy to appraise the quality of approximate semilocal non-interacting kinetic energy density functionals

(2019) Siyuan Liu et al.   JOURNAL OF CHEMICAL PHYSICS

Performance of Semilocal Kinetic Energy Functionals for Orbital-Free Density Functional Theory

(2019) Lucian A. Constantin et al.   Journal of Chemical Theory and Computation

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

(2018) Eduardo V. Ludeña et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Nonlocal kinetic energy functionals by functional integration

(2018) Wenhui Mi et al.   JOURNAL OF CHEMICAL PHYSICS

Orbital-free density functional theory for materials research

(2018) William C. Witt et al.   JOURNAL OF MATERIALS RESEARCH

Semilocal Pauli-Gaussian Kinetic Functionals for Orbital-Free Density Functional Theory Calculations of Solids

(2018) Lucian A. Constantin et al.   Journal of Physical Chemistry Letters

Orbital-free approximations to the kinetic-energy density in exchange-correlation MGGA functionals: Tests on solids

(2018) Fabien Tran et al.   JOURNAL OF CHEMICAL PHYSICS

Generalized Gradient Approximation Exchange Energy Functional with Near-Best Semilocal Performance

(2018) Javier Carmona-Espíndola et al.   Journal of Chemical Theory and Computation

Laplacian-dependent models of the kinetic energy density: Applications in subsystem density functional theory with meta-generalized gradient approximation functionals

(2017) Szymon Śmiga et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

Two-point weighted density approximations for the kinetic energy density functional

(2017) Debajit Chakraborty et al.   THEORETICAL CHEMISTRY ACCOUNTS

A PW91-like exchange with a simple analytical form

(2016) Juan C. Pacheco-Kato et al.   CHEMICAL PHYSICS LETTERS

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

Kinetic-energy-density dependent semilocal exchange-correlation functionals

(2016) Fabio Della Sala et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

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

(2016) Antonio C. Cancio et al.   MOLECULAR PHYSICS

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

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

Generalized gradient approximation exchange energy functional with correct asymptotic behavior of the corresponding potential

(2015) Javier Carmona-Espíndola et al.   JOURNAL OF CHEMICAL PHYSICS

Improving Rydberg Excitations within Time-Dependent Density Functional Theory with Generalized Gradient Approximations: The Exchange-Enhancement-for-Large-Gradient Scheme

(2015) Shaohong L. Li et al.   Journal of Chemical Theory and Computation

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

Enhanced von Weizsäcker Wang-Govind-Carter kinetic energy density functional for semiconductors

(2014) Ilgyou Shin et al.   JOURNAL OF CHEMICAL PHYSICS

Perspective: Fifty years of density-functional theory in chemical physics

(2014) Axel D. Becke   JOURNAL OF CHEMICAL PHYSICS

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

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

Density Scaling of Noninteracting Kinetic Energy Functionals

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

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

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

Orbital Localization, Charge Transfer, and Band Gaps in Semilocal Density-Functional Theory

(2013) R. Armiento et al.   PHYSICAL REVIEW LETTERS

Issues and challenges in orbital-free density functional calculations

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

The reduced density gradient in atoms

(2012) Jorge M. del Campo et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Perspective on density functional theory

(2012) Kieron Burke   JOURNAL OF CHEMICAL PHYSICS

Challenges for Density Functional Theory

(2011) Aron J. Cohen et al.   CHEMICAL REVIEWS

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

Semiclassical Neutral Atom as a Reference System in Density Functional Theory

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

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

(2010) M. Valiev et al.   COMPUTER PHYSICS COMMUNICATIONS

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

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

A method for improving the physical realism of first-principles band structure calculations

(2010) F. Herman et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

Generalized gradient approximation bridging the rapidly and slowly varying density regimes: A PBE-like functional for hybrid interfaces

(2010) Eduardo Fabiano 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

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

Performance of Kinetic Energy Functionals for Interaction Energies in a Subsystem Formulation of Density Functional Theory

(2009) Andreas W. Götz et al.   Journal of Chemical Theory and Computation

Investigation of Exchange Energy Density Functional Accuracy for Interacting Molecules

(2009) Éamonn D. Murray et al.   Journal of Chemical Theory and Computation

Kinetic energy density functionals from the Airy gas with an application to the atomization kinetic energies of molecules

(2009) Lucian A. Constantin et al.   PHYSICAL REVIEW B

Fully nonlocal kinetic energy density functionals: A proposal and a general assessment for atomic systems

(2008) David García-Aldea et al.   JOURNAL OF CHEMICAL PHYSICS

Approach to kinetic energy density functionals: Nonlocal terms with the structure of the von Weizsäcker functional

(2008) David García-Aldea et al.   PHYSICAL REVIEW A

Analytic form for a nonlocal kinetic energy functional with a density-dependent kernel for orbital-free density functional theory under periodic and Dirichlet boundary conditions

(2008) Gregory S. Ho et al.   PHYSICAL REVIEW B