7.1k citations · 8k across the 11 of their papers we have counts for
11 papers
Searching for stable fullerenes in space with computational chemistry
Alessandra Candian, Marina Gomes Rachid, Heather MacIsaac +3
We report a computational study of the stability and infrared (IR) vibrational spectra of neutral and singly ionised fullerene cages containing between 44 and 70 carbon atoms. The…
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…
Assessment of a nonempirical semilocal density functional on solids and surfaces
Yuxiang Mo, Roberto Car, Viktor N. Staroverov +2
Recently, Tao and Mo developed a new nonempirical semilocal exchange-correlation density functional. The exchange part of this functional is derived from a density matrix expansion…
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…