244 citations · 1.2k across the 20 of their papers we have counts for
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Towards accurate orbital-free simulations: a generalized gradient approximation for the non-interacting free energy density functional
Kai Luo, Valentin V. Karasiev, S. B. Trickey
For orbital-free {\it ab initio} molecular dynamics, especially on systems in extreme thermodynamic conditions, we provide the first pseudo-potential-adapted generalized gradient a…
A Simple Generalized Gradient Approximation for the Non-interacting Kinetic Energy Density Functional
K. Luo, V. V. Karasiev, S. B. Trickey
A simple, novel, non-empirical, constraint-based orbital-free generalized gradient approximation (GGA) non-interacting kinetic energy density functional is presented along with ill…
Comment on "Communication: Simple and accurate uniform electron gas correlation energy for the full range of densities" [J. Chem. Phys. 145, 021101 (2016)]
Valentin V. Karasiev
A simple expression for the uniform electron gas (UEG) correlation energy, recently presented in Ref. [J. Chem. Phys. 145, 021101 (2016)], deviates from the reference quantum Monte…
Study of Some Simple Approximations to the Non-Interacting Kinetic Energy Functional
Edison X. Salazar, Pedro F. Guarderas, Eduardo V. Ludeña +2
Within the framework of density functional theory, we present a study of approximations to the enhancement factor of the non-interacting kinetic energy functional . For thi…
Frank Discussion of the Status of Ground-state Orbital-free DFT
Valentin V. Karasiev, S. B. Trickey
F.E. Harris has been a significant partner in our work on orbital-free density functional approximations for use in ab initio molecular dynamics. Here we mention briefly the essent…
Local Spin-density Approximation Exchange-correlation Free-energy Functional
Valentin V. Karasiev, Travis Sjostrom, James Dufty +1
An accurate analytical parametrization for the exchange-correlation free energy of the homogeneous electron gas, including interpolation for partial spin-polarization, is derived v…
Numerical local "hybrid" functional treatment of selected diatomic molecules: comparison of energies and multipole moments to conventional hybrid functionals
Ivan A. Mikhailov, Olga A. Shukruto, Artem E. Masunov +1
New local "hybrid" functionals proposed by V. V. Karasiev in [J. Chem. Phys. {\bf 118}, 8567 (2003)] are benchmarked against nonlocal hybrid functionals. Their performance is teste…
Application of self-consistent method to improve the performance of model exchange potentials
Valentin V. Karasiev, Eduardo V. Ludeña, Artëm E. Masunov
Self interaction error remains an impotrant problem in density functional theory. A number of approximations to exact exchange aimed to correct for this error while retainining com…