libKEDF: An accelerated library of kinetic energy density functionals

Journal of Computational Chemistry ◽

10.1002/jcc.24806 ◽

2017 ◽

Vol 38 (17) ◽

pp. 1552-1559 ◽

Author(s):

Johannes M. Dieterich ◽

William C. Witt ◽

Emily A. Carter

Keyword(s):

Energy Density ◽

Kinetic Energy ◽

Kinetic Energy Density ◽

Density Functionals

Download Full-text

Kinetic-energy density functionals based on the homogeneous response function applied to one-dimensional fermion systems

Physical Review A ◽

10.1103/physreva.57.4192 ◽

1998 ◽

Vol 57 (6) ◽

pp. 4192-4200 ◽

Author(s):

P. García-González ◽

J. E. Alvarellos ◽

E. Chacón

Keyword(s):

Energy Density ◽

Kinetic Energy ◽

Response Function ◽

Kinetic Energy Density ◽

Density Functionals ◽

One Dimensional ◽

Fermion Systems

Download Full-text

Orbital-free kinetic-energy density functionals with a density-dependent kernel

Physical Review B ◽

10.1103/physrevb.60.16350 ◽

1999 ◽

Vol 60 (24) ◽

pp. 16350-16358 ◽

Author(s):

Yan Alexander Wang ◽

Niranjan Govind ◽

Emily A. Carter

Keyword(s):

Energy Density ◽

Kinetic Energy ◽

Kinetic Energy Density ◽

Density Functionals ◽

Density Dependent ◽

Download Full-text

Kinetic Energy Density Functionals from Models for the One-Electron Reduced Density Matrix

Many-body Approaches at Different Scales ◽

10.1007/978-3-319-72374-7_17 ◽

2018 ◽

pp. 199-208 ◽

Author(s):

D. Chakraborty ◽

R. Cuevas-Saavedra ◽

P. W. Ayers

Keyword(s):

Energy Density ◽

Kinetic Energy ◽

Density Matrix ◽

Reduced Density Matrix ◽

Kinetic Energy Density ◽

Density Functionals ◽

The One ◽

Reduced Density

Download Full-text

New exchange-correlation density functionals: The role of the kinetic-energy density

The Journal of Chemical Physics ◽

10.1063/1.1476309 ◽

2002 ◽

Vol 116 (22) ◽

pp. 9559-9569 ◽

Author(s):

A. Daniel Boese ◽

Nicholas C. Handy

Keyword(s):

Energy Density ◽

Kinetic Energy ◽

Kinetic Energy Density ◽

Density Functionals ◽

Exchange Correlation

Download Full-text

Performance of recently developed kinetic energy density functionals for the calculation of hydrogen binding strengths and hydrogen-bonded structures

Theoretical Chemistry Accounts ◽

10.1007/s002140000163 ◽

2000 ◽

Vol 104 (6) ◽

pp. 439-444 ◽

Author(s):

Angela D. Rabuck ◽

Gustavo E. Scuseria

Keyword(s):

Energy Density ◽

Kinetic Energy ◽

Kinetic Energy Density ◽

Density Functionals ◽

Hydrogen Binding ◽

Hydrogen Bonded

Download Full-text

First-degree homogeneousN-particle noninteracting kinetic-energy density functionals

Physical Review A ◽

10.1103/physreva.64.062503 ◽

2001 ◽

Vol 64 (6) ◽

Author(s):

Tamás Gál

Keyword(s):

Energy Density ◽

Kinetic Energy ◽

Kinetic Energy Density ◽

Density Functionals

Download Full-text

Kinetic energy density functionals for non-periodic systems

Solid State Communications ◽

10.1016/s0038-1098(01)00500-2 ◽

2002 ◽

Vol 121 (5) ◽

pp. 281-286 ◽

Author(s):

Nicholas Choly ◽

Efthimios Kaxiras

Keyword(s):

Energy Density ◽

Kinetic Energy ◽

Periodic Systems ◽

Kinetic Energy Density ◽

Density Functionals

Download Full-text

Erratum: Orbital-free kinetic-energy density functionals with a density-dependent kernel [Phys. Rev. B60, 16 350 (1999)]

Physical Review B ◽

10.1103/physrevb.64.089903 ◽

2001 ◽

Vol 64 (8) ◽

Author(s):

Yan Alexander Wang ◽

Niranjan Govind ◽

Emily A. Carter

Keyword(s):

Energy Density ◽

Kinetic Energy ◽

Kinetic Energy Density ◽

Density Functionals ◽

Density Dependent ◽

Download Full-text

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

Physical Review B ◽

10.1103/physrevb.92.117101 ◽

2015 ◽

Vol 92 (11) ◽

Author(s):

S. B. Trickey ◽

Valentin V. Karasiev ◽

Debajit Chakraborty

Keyword(s):

Energy Density ◽

Kinetic Energy ◽

Single Point ◽

Kinetic Energy Density ◽

Density Functionals ◽

Numerical Convergence ◽

Density Analysis

Download Full-text

Single-point kinetic energy density functionals: A pointwise kinetic energy density analysis and numerical convergence investigation

Physical Review B ◽

10.1103/physrevb.91.045124 ◽

2015 ◽

Vol 91 (4) ◽

Author(s):

Junchao Xia ◽

Emily A. Carter

Keyword(s):

Energy Density ◽

Kinetic Energy ◽

Single Point ◽

Kinetic Energy Density ◽

Density Functionals ◽

Numerical Convergence ◽

Density Analysis

Download Full-text