kinetic energy density functional Recently Published Documents

Machine Learning Model ◽

Machine Learning Approaches toward Orbital-free Density Functional Theory: Simultaneous Training on the Kinetic Energy Density Functional and Its Functional Derivative

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.0c00580 ◽

2020 ◽

Vol 16 (9) ◽

pp. 5685-5694 ◽

Cited By ~ 2

Author(s):

Ralf Meyer ◽

Manuel Weichselbaum ◽

Andreas W. Hauser

Keyword(s):

Machine Learning ◽

Density Functional ◽

Functional Derivative ◽

Kinetic Energy Density ◽

Learning Approaches ◽

Functional Theory ◽

Simultaneous Training ◽

Orbital Free

Orbital-free density functional theory calculation applying semi-local machine-learned kinetic energy density functional and kinetic potential

Chemical Physics Letters ◽

10.1016/j.cplett.2020.137358 ◽

2020 ◽

Vol 748 ◽

pp. 137358 ◽

Cited By ~ 4

Author(s):

Mikito Fujinami ◽

Ryo Kageyama ◽

Junji Seino ◽

Yasuhiro Ikabata ◽

Hiromi Nakai

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculation ◽

Kinetic Energy Density ◽

Functional Theory ◽

Orbital Free ◽

Theory Calculation ◽

Nonlocal kinetic energy density functional via line integrals and its application to orbital-free density functional theory

Physical Review B ◽

10.1103/physrevb.100.205132 ◽

2019 ◽

Vol 100 (20) ◽

Cited By ~ 1

Author(s):

Qiang Xu ◽

Yanchao Wang ◽

Yanming Ma

Keyword(s):

Density Functional Theory ◽

Energy Density ◽

Kinetic Energy ◽

Density Functional ◽

Kinetic Energy Density ◽

Functional Theory ◽

Orbital Free

Semi-local machine-learned kinetic energy density functional demonstrating smooth potential energy curves

Chemical Physics Letters ◽

10.1016/j.cplett.2019.136732 ◽

2019 ◽

Vol 734 ◽

pp. 136732 ◽

Cited By ~ 10

Author(s):

Junji Seino ◽

Ryo Kageyama ◽

Mikito Fujinami ◽

Yasuhiro Ikabata ◽

Hiromi Nakai

Keyword(s):

Energy Density ◽

Kinetic Energy ◽

Potential Energy ◽

Density Functional ◽

Potential Energy Curves ◽

Kinetic Energy Density ◽

Smooth Potential ◽

Erratum: “Semi-local machine-learned kinetic energy density functional with third-order gradients of electron density” [J. Chem. Phys. 148, 241705 (2018)]

The Journal of Chemical Physics ◽

10.1063/1.5049687 ◽

2018 ◽

Vol 149 (7) ◽

pp. 079901

Author(s):

Junji Seino ◽

Ryo Kageyama ◽

Mikito Fujinami ◽

Yasuhiro Ikabata ◽

Hiromi Nakai

Keyword(s):

Energy Density ◽

Kinetic Energy ◽

Electron Density ◽

Density Functional ◽

Chem Phys ◽

Kinetic Energy Density ◽

Third Order ◽

A simple generalized gradient approximation for the noninteracting kinetic energy density functional

Physical Review B ◽

10.1103/physrevb.98.041111 ◽

2018 ◽

Vol 98 (4) ◽

Cited By ~ 20

Author(s):

Kai Luo ◽

Valentin V. Karasiev ◽

S. B. Trickey

Keyword(s):

Energy Density ◽

Kinetic Energy ◽

Density Functional ◽

Kinetic Energy Density ◽

Generalized Gradient ◽

Generalized Gradient Approximation ◽

Kinetic-Energy Density-Functional Theory on a Lattice

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.8b00292 ◽

2018 ◽

Vol 14 (8) ◽

pp. 4072-4087 ◽

Cited By ~ 4

Author(s):

Iris Theophilou ◽

Florian Buchholz ◽

F. G. Eich ◽

Michael Ruggenthaler ◽

Angel Rubio

Keyword(s):

Density Functional Theory ◽

Energy Density ◽

Kinetic Energy ◽

Density Functional ◽

Kinetic Energy Density ◽

Functional Theory ◽

Semi-local machine-learned kinetic energy density functional with third-order gradients of electron density

The Journal of Chemical Physics ◽

10.1063/1.5007230 ◽

2018 ◽

Vol 148 (24) ◽

pp. 241705 ◽

Cited By ~ 32

Author(s):

Junji Seino ◽

Ryo Kageyama ◽

Mikito Fujinami ◽

Yasuhiro Ikabata ◽

Hiromi Nakai

Keyword(s):

Energy Density ◽

Kinetic Energy ◽

Electron Density ◽

Density Functional ◽

Kinetic Energy Density ◽

Third Order ◽

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

Theoretical Chemistry Accounts ◽

10.1007/s00214-017-2149-0 ◽

2017 ◽

Vol 136 (9) ◽

Cited By ~ 1

Author(s):

Debajit Chakraborty ◽

Rogelio Cuevas-Saavedra ◽

Paul W. Ayers

Keyword(s):

Energy Density ◽

Kinetic Energy ◽

Density Functional ◽

Kinetic Energy Density ◽

Weighted Density ◽