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Improved method for generating exchange-correlation potentials from electronic wave functions
Egor Ospadov, Ilya G. Ryabinkin, Viktor N. Staroverov
Ryabinkin, Kohut, and Staroverov (RKS) [Phys. Rev. Lett. 115, 083001 (2015)] devised an iterative method for reducing many-electron wave functions to Kohn-Sham exchange-correlation…
Performance of a Nonempirical Density Functional on Molecules and Hydrogen-Bonded Complexes
Yuxiang Mo, Guocai Tian, Roberto Car +3
Recently, Tao and Mo (TM) derived a meta-generalized gradient approximation functional based on a model exchange-correlation hole. In this work, the performance of this functional…
Reduction of Electronic Wavefunctions to Kohn-Sham Effective Potentials
Ilya G. Ryabinkin, Sviataslau V. Kohut, Viktor N. Staroverov
A method for calculating the Kohn--Sham exchange-correlation potential, , from a given electronic wavefunction is devised and implemented. It requires on i…
Accurate and efficient approximation to the optimized effective potential for exchange
Ilya G. Ryabinkin, Alexei A. Kananenka, Viktor N. Staroverov
We devise an efficient practical method for computing the Kohn-Sham exchange-correlation potential corresponding to a Hartree-Fock electron density. This potential is almost indist…
Density functional with full exact exchange, balanced nonlocality of correlation, and constraint satisfaction
John P. Perdew, Viktor N. Staroverov, Jianmin Tao +1
We construct a nonlocal density functional approximation with full exact exchange, while preserving the constraint-satisfaction approach and justified error cancellations of simple…