Publications by authors named "Neil Shenvi"

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

J Chem Phys· July 2014

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

J Chem Phys· August 2013

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Comparison of low-rank tensor expansions for the acceleration of quantum chemistry computations.
Erik P Hoy, Neil Shenvi, David A Mazziotti

J Chem Phys· July 2013

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Nonadiabatic dynamics at metal surfaces: independent electron surface hopping with phonon and electron thermostats.
Neil Shenvi, John C Tully

Faraday Discuss· June 2013

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

J Chem Phys· December 2012

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Multiquantum vibrational excitation of NO scattered from Au(111): quantitative comparison of benchmark data to ab initio theories of nonadiabatic molecule-surface interactions.
Russell Cooper, Christof Bartels, Alexander Kandratsenka, Igor Rahinov, Neil Shenvi

Angew Chem Int Ed Engl· May 2012

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

J Chem Phys· December 2011

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

J Chem Phys· July 2011

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

J Chem Phys· June 2011

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

J Chem Phys· April 2011

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

J Chem Phys· January 2011

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Active-space N-representability constraints for variational two-particle reduced density matrix calculations.
Neil Shenvi, Artur F Izmaylov

Phys Rev Lett· November 2010

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Dynamical steering and electronic excitation in NO scattering from a gold surface.
Neil Shenvi, Sharani Roy, John C Tully

Science· November 2009

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

J Chem Phys· June 2009

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

J Chem Phys· May 2009

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

J Chem Phys· May 2009

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

J Chem Phys· March 2009

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Transition state barriers in multidimensional Marcus theory.
Jill Zwickl, Neil Shenvi, J R Schmidt, John C Tully

J Phys Chem A· October 2008

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

J Chem Phys· September 2008

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Semiclassical dynamics of electron transfer at metal surfaces.
Hongzhi Cheng, Neil Shenvi, John C Tully

Phys Rev Lett· August 2007

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Vibrational relaxation of NO on Au(111) via electron-hole pair generation.
Neil Shenvi, Sharani Roy, Priya Parandekar, John Tully

J Chem Phys· October 2006

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Efficient chemical kinetic modeling through neural network maps.
Neil Shenvi, J M Geremia, Herschel Rabitz

J Chem Phys· June 2004

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