122 citations · 458 across the 14 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…
Trivial Constraints on Orbital-free Kinetic Energy Density Functionals
Kai Luo, S. B. Trickey
Kinetic energy density functionals (KEDFs) are central to orbital-free density functional theory. Limitations on the spatial derivative dependencies of KEDFs have been claimed from…
Studies of Spuriously Shifting Resonances in Time-dependent Density Functional Theory
Kai Luo, Johanna I. Fuks, Neepa T. Maitra
Adiabatic approximations in time-dependent density functional theory (TDDFT) will in general yield unphysical time-dependent shifts in the resonance positions of a system driven fa…
Time-resolved spectroscopy in time dependent density functional theory: An exact condition
Johanna I. Fuks, Kai Luo, Ernesto D. Sandoval +1
A fundamental property of a quantum system driven by an external field is that when the field is turned off the positions of its response frequencies are independent of the time at…
Kinetic and potential components of the exact time-dependent correlation potential
Kai Luo, Johanna I. Fuks, Ernesto D. Sandoval +2
The exact exchange-correlation (xc) potential of time-dependent density functional theory has been shown to have striking features. For example, step and peak features are generica…