11 papers
A Perspective on Phase Space Electronic Structure Theory : From Its Surface Hopping Origins Through To Its Future Promise
Joseph E. Subotnik, Ethan Alguire, Nicole Bellonzi +20
We trace the history of phase space electronic structure theory (PSEST), high- lighting how this powerful approach emerged from fundamental questions in semi- classical surface hop…
Ab Initio Random Matrix Theory of Molecular Electronic Structure
Zhen Tao, Victor Galitski
We use ab initio electronic-structure methods to investigate random-matrix theory (RMT) universality in molecular electronic structure. Using single-reference electronic structure…
Charge Transfer with a Spin. II: A Framework for Diabatization which Localizes Charge and Spin
Alok Kumar, Zhen Tao, Zuxin Jin +2
We investigate a diabatization procedure that localizes charges (in real space) and localizes spins (in spin space) for open-shell systems that exhibit charge transfer in the prese…
Charge Transfer with a Spin. I: A Generalized CASSCF Framework for Investigating Charge Transfer in the Presence of Spin-Orbit Coupling
Alok Kumar, Zhen Tao, Joseph E. Subotnik +1
We present a generalized extension of the recently developed electron/hole-transfer Dynamically-weighted State-Averaged Constrained CASSCF (eDSC/hDSC) method to model charge transf…
Non-Resonant Raman Optical Activity From Phase-Space Electronic Structure Theory
Zhen Tao, Mansi Bhati, Joseph E. Subotnik
In order to model experimental non-resonant Raman optical activity, chemists must compute a host of second-order response tensors, (e.g. the electric-dipole magnetic-dipole polariz…
The Phase-Space Way To Electronic Structure Theory and Subsequently Chemical Dynamics
Xuezhi Bian, Titouan Duston, Nadine Bradbury +6
Phase-space electronic structure theory offers up a new and powerful approach for tackling problems with coupled nuclear-electronic dynamics in a fashion that goes beyond Born-Oppe…