Joseph E. Subotnik

activity

20232026

most citedA phase-space view of vibrational energies without the Born-Oppenheimer framework

2 citations · 9 across the 30 of their papers we have counts for

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Showing 2024 · physics.comp-phShow all

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physics.comp-ph2024

An Efficient Algorithm for Constrained CASSCF(1,2) and CASSCF(3,2) Simulations as Relevant to Electron and Hole Transfer Problems

Tian Qiu, Joseph E. Subotnik

We propose an efficient algorithm for the recently published electron/hole-transfer Dynamical-weighted State-averaged Constrained CASSCF (eDSC/hDSC) method studying charge transfer…

physics.comp-ph2024

A Simple One-Electron Expression for Electron Rotational Factors

Tian Qiu, Mansi Bhati, Zhen Tao +4

Within the context of FSSH dynamics, one often wishes to remove the angular component of the derivative coupling between states $∣ J ⟩$ and $∣ K ⟩$ . In a set of p…