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physics.chem-ph2019
Scalable approximation of Green's function for estimation of anharmonic energy corrections
Prashant Rai, Khachik Sargsyan, Habib Najm +1
A method based on separated integration to estimate anharmonic corrections to energy and vibration of molecules in a second-order diagrammatic vibrational many-body Green's functio…
physics.chem-ph2018
Sparse Low Rank Approximation of Potential Energy Surfaces with Applications in Estimation of Anharmonic Zero Point Energies and Frequencies
Prashant Rai, Khachik Sargsyan, Habib Najm +1
We propose a method that exploits sparse representation of potential energy surfaces (PES) on a polynomial basis set selected by compressed sensing. The method is useful for studie…