31 citations · 31 across the 3 of their papers we have counts for
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PySEQM 2.0: Accelerated Semiempirical Excited State Calculations on Graphical Processing Units
Vishikh Athavale, Nikita Fedik, William Colglazier +3
We report the implementation of electronic excited states for semi-empirical quantum chemical methods at the configuration interaction singles (CIS) and time-dependent Hartree-Fock…
Surface Hopping, Electron Translation Factors, Electron Rotation Factors, Momentum Conservation, and Size Consistency
Vishikh Athavale, Xuezhi Bian, Zhen Tao +5
For a system without spin-orbit coupling, the (i) nuclear plus electronic linear momentum and (ii) nuclear plus orbital electronic angular momentum are good quantum numbers. Thus,…
Anharmonic Effects in the Low-Frequency Vibrational Modes of Aspirin and Paracetamol Crystals
Nathaniel Raimbault, Vishikh Athavale, Mariana Rossi
The low-frequency range of vibrational spectra is sensitive to collective vibrations of the lattice. In molecular crystals, it can be decisive to identify the structure of differen…