A new approach to decoherence and momentum rescaling in the surface hopping algorithm von Subotnik, Joseph E., Shenvi, Neil

Volltext

Phase-space surface hopping: nonadiabatic dynamics in a superadiabatic basis von Shenvi, Neil

Volltext

Achieving partial decoherence in surface hopping through phase correction von Shenvi, Neil, Yang, Weitao

Volltext

Nonadiabatic dynamics at metal surfaces: independent-electron surface hopping von Shenvi, Neil, Roy, Sharani, Tully, John C

Volltext

Simultaneous-trajectory surface hopping: A parameter-free algorithm for implementing decoherence in nonadiabatic dynamics von Shenvi, Neil, Subotnik, Joseph E., Yang, Weitao

Volltext

Phase-corrected surface hopping: Correcting the phase evolution of the electronic wavefunction von Shenvi, Neil, Subotnik, Joseph E., Yang, Weitao

Volltext

Decoherence and surface hopping: When can averaging over initial conditions help capture the effects of wave packet separation? von Subotnik, Joseph E., Shenvi, Neil

Volltext

Tensor hypercontracted ppRPA: reducing the cost of the particle-particle random phase approximation from O(r(6)) to O(r(4)) von Shenvi, Neil, van Aggelen, Helen, Yang, Yang, Yang, Weitao

Volltext

Model Hamiltonian for the interaction of NO with the Au(111) surface von Roy, Sharani, Shenvi, Neil A., Tully, John C.

Volltext

The initial and final states of electron and energy transfer processes: Diabatization as motivated by system-solvent interactions von Subotnik, Joseph E., Cave, Robert J., Steele, Ryan P., Shenvi, Neil

Volltext

Controlling spin contamination using constrained density functional theory von Schmidt, J. R., Shenvi, Neil, Tully, John C.

Volltext

Dynamics of Open-Shell Species at Metal Surfaces von Roy, Sharani, Shenvi, Neil, Tully, John C

Volltext

Dynamical Steering and Electronic Excitation in NO Scattering from a Gold Surface von Shenvi, Neil, Roy, Sharani, Tully, John C

Volltext

Achieving partial decoherence in surface hopping through phase correction von Shenvi, Neil, Yang, Weitao

Volltext

Phase-space surface hopping: Nonadiabatic dynamicsin a superadiabatic basis von Shenvi, Neil

Volltext

An algebraic operator approach to electronic structure von Shenvi, Neil, Yang, Weitao

Volltext

An algebraic operator approach to electronic structure von Shenvi, Neil, Yang, Weitao

Volltext

The tensor hypercontracted parametric reduced density matrix algorithm: coupled-cluster accuracy with O(r(4)) scaling von Shenvi, Neil, van Aggelen, Helen, Yang, Yang, Yang, Weitao, Schwerdtfeger, Christine, Mazziotti, David

Volltext

Decoherence and surface hopping: When can averaging over initial conditions help capture the effects of wave packet separation? von Subotnik, Joseph E., Shenvi, Neil

Volltext

A new approach to decoherence and momentum rescaling in the surface hopping algorithm von Subotnik, Joseph E., Shenvi, Neil

Volltext