Neil Shenvi

Duke University — United States

Physics and Astronomy · Physical Sciences

24h-index3.2kcitations44works0.02yr avg
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Research Topics

Advanced Chemical Physics Studies(19), Spectroscopy and Quantum Chemical Studies(18), Quantum Information and Cryptography(8), Quantum optics and atomic interactions(6), Quantum and electron transport phenomena(5)

Publications44 total

Tensor hypercontracted ppRPA: Reducing the cost of the particle-particle random phase approximation from <i>O</i>(<i>r</i> 6) to <i>O</i>(<i>r</i> 4)
The Journal of Chemical Physics·2014· 24 citedOpen Access
The tensor hypercontracted parametric reduced density matrix algorithm: Coupled-cluster accuracy with O(r4) scaling
The Journal of Chemical Physics·2013· 25 citedOpen Access
Comparison of low-rank tensor expansions for the acceleration of quantum chemistry computations
The Journal of Chemical Physics·2013· 6 cited
Using tensor hypercontraction density fitting to achieve an O(L^4) CISD algorithm
arXiv (Cornell University)·2012· 3 citedOpen Access
Achieving partial decoherence in surface hopping through phase correction
The Journal of Chemical Physics·2012· 49 cited
Multiquantum Vibrational Excitation of NO Scattered from Au(111): Quantitative Comparison of Benchmark Data to Ab Initio Theories of Nonadiabatic Molecule–Surface Interactions
Angewandte Chemie·2012· 23 cited
Multiquantum Vibrational Excitation of NO Scattered from Au(111): Quantitative Comparison of Benchmark Data to Ab Initio Theories of Nonadiabatic Molecule–Surface Interactions
Angewandte Chemie International Edition·2012· 54 citedOpen Access
Nonadiabatic dynamics at metal surfaces: Independent electron surface hopping with phonon and electron thermostats
Faraday Discussions·2012· 30 cited
An algebraic operator approach to electronic structure
The Journal of Chemical Physics·2011Open Access
Phase-corrected surface hopping: Correcting the phase evolution of the electronic wavefunction
The Journal of Chemical Physics·2011· 116 cited
Decoherence and surface hopping: When can averaging over initial conditions help capture the effects of wave packet separation?
The Journal of Chemical Physics·2011· 87 cited
Simultaneous-trajectory surface hopping: A parameter-free algorithm for implementing decoherence in nonadiabatic dynamics
The Journal of Chemical Physics·2011· 137 cited
A new approach to decoherence and momentum rescaling in the surface hopping algorithm
The Journal of Chemical Physics·2011· 284 cited
Active-Space<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>N</mml:mi></mml:math>-Representability Constraints for Variational Two-Particle Reduced Density Matrix Calculations
Physical Review Letters·2010· 56 cited
Dynamical Steering and Electronic Excitation in NO Scattering from a Gold Surface
Science·2009· 227 cited
Dynamics of Open-Shell Species at Metal Surfaces
The Journal of Physical Chemistry C·2009· 23 cited
The initial and final states of electron and energy transfer processes: Diabatization as motivated by system-solvent interactions
The Journal of Chemical Physics·2009· 146 cited
Nonadiabatic dynamics at metal surfaces: Independent-electron surface hopping
The Journal of Chemical Physics·2009· 209 cited
Model Hamiltonian for the interaction of NO with the Au(111) surface
The Journal of Chemical Physics·2009· 81 cited
Phase-space surface hopping: Nonadiabatic dynamics in a superadiabatic basis
The Journal of Chemical Physics·2009· 36 cited
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Frequent Co-authors

John C. Tully(14), K. Birgitta Whaley(11), Weitao Yang(7), Rogério de Sousa(6), Joseph E. Subotnik(5), Sharani Roy(5), Kenneth R. Brown(4), Jonathan Schmidt(3), Herschel Rabitz(3), Helen van Aggelen(3), David A. Mazziotti(3), Sabrina Leslie(3), Dan Stamper-Kurn(3), Hongzhi Cheng(3), Russell Cooper(2), Christof Bartels(2), Alexander Kandratsenka(2), Igor Rahinov(2), Kai Golibrzuch(2), Zhisheng Li(2)