Publications

Disclaimer: … but to those whom God has called, both Jews and Greeks, Christ the power of God and the wisdom of God. For the foolishness of God is wiser than man’s wisdom, and the weakness of God is stronger than man’s strength. – 1 Corinthians 1:24-31 (NIV)

Electronic structure theory

• The tensor hypercontracted parametric reduced density matrix algorithm: Coupled-cluster accuracy with O(r^4) scaling. N. Shenvi, H. v. Aggelen, Y. Yang, W. Yang, C. Schwerdtfeger, D.A. Mazziotti. J. Chem. Phys.139, 054110, 2013.
• Comparison of low-rank tensor expansions for the acceleration of quantum chemistry computations. E.P. Hoy, N. Shenvi, D.A. Mazziotti J. Chem. Phys139, 034104, 2013.
• An algebraic approach to electronic structure. Neil Shenvi and Weitao Yang J. Chem. Phys., 135, 244111, 2011.
• Active-space N-representability constraints for variational two-particle reduced density matrix calculations. Neil Shenvi, and Artur F. Izmaylov Phys. Rev. Lett., 105, 213003, 2010.
• Recursively generated linear constraints for variational two-particle reduced-density-matrix theory. Tamas Juhasz, Neil Shenvi, and David A. Mazziotti Chem. Phys. Lett., 445, 79-83, 2007.
• Expectation value constraints for the N-representability problem. N. Shenvi, and K.B. Whaley. Phys. Rev. A, 74, 022507 (2006).

Nonadiabatic dynamics

• Achieving partial decoherence in surface hopping through phase correction. N. Shenvi and W. Yang J. Chem. Phys137, 22A528, 2012.
• Nonadiabatic dynamics at metal surfaces: Independent electron surface hopping with phonon and electron thermostats. N. Shenvi, J.C. Tully J. Chem. Phys.157, 325-335, 2012.
• Multiquantum Vibrational Excitation of NO Scattered from Au(111): Quantitative Comparison of Benchmark Data to Ab Initio Theories of Nonadiabatic Molecule-Surface Interactions. R. Cooper, C. Bartels, A. Kandratsenka, I. Rahinov, N. Shenvi, K. Golibrzuch, Z.S. Li, D.J. Auerbach, J.C. Tully, A.M. WodtkeAnge. Chem. Int. Ed.51, 4954-4958, 2012.
• Phase-corrected surface hopping: Correcting the phase evolution of the electronic wavefunction N. Shenvi, J.E.Subotnik, W. Yang J. Chem. Phys. 135, 024101, 2011.
• Decoherence and surface hopping: When can averaging over initial conditions help capture the effects of wave packet separation? J.E. Subotink, N. Shenvi J. Chem. Phys. 134, 244114, 2011.
• Simultaneous-trajectory surface hopping: A parameter-free algorithm for implementing decoherence in nonadiabatic dynamics N. Shenvi, J.E. Subotink, W. Yang J. Chem. Phys. 134, 144102, 2011.
• A new approach to decoherence and momentum rescaling in the surface hopping algorithm J.E. Subotnik, N. Shenvi. J. Chem. Phys. 134, 024105, 2011.
• Dynamical Steering and Electronic Excitation in NO Scattering from a Gold Surface N. Shenvi(co-first author), S. Roy (co-first author), J. C. Tully. Science 326, 829-832, 2009.
• Dynamics of open-shell species at metal surfaces S. Roy, N. Shenvi, J. C. Tully J. Phys. Chem. C 113, 16311-16320, 2009.
• Nonadiabatic scattering at metal surfaces: independent-electron surface hopping Neil Shenvi, S. Roy, and J. C. Tully J. Chem. Phys 130, 174107, 2009.
• Model Hamiltonian for the interaction of NO with the Au(111) surface Sharani Roy, Neil A. Shenvi and J.C. Tully J. Chem. Phys 130, 174716, 2009.
• Phase-space surface hopping: Nonadiabatic dynamics in a superadiabatic basis. N. Shenvi J. Chem. Phys 130, 124117, 2009.
• Semiclassical Dynamics of Electron Transfer at Metal Surfaces. Hongzhi Cheng, Neil Shenvi, and John Tully Phys. Rev. Lett., 99, 053201, 2007.
• Nonadiabatic dynamics near metal surfaces: decoupling quantum equations of motion in the wideband limit. Neil Shenvi, Hongzhi Cheng, John Tully Phys. Rev. A, 74, 062902, 2006.
• Vibrational relaxation of NO on Au(111) via electron-hole pair generation. Neil Shenvi, Sharani Roy, Priya Parandekar, John Tully J. Chem. Phys., 125, 154703, 2006.

Electron transfer

• The initial and final states of electron and energy transfer processes: Diabatization as motivated by system-solvent interactions J. E. Subotnik, R. J. Cave, R. S. Steele, and Neil Shenvi J. Chem. Phys 130, 234102, 2009.
• Transition state barriers in multidimensional Marcus theory. J. Zwickl, N. Shenvi, J.R. Schmidt, and J. C. Tully J. Phys. Chem. A 112, 10570, 2008.
• Controlling spin contamination using constrained density functional theory. J.R. Schmidt, Neil Shenvi, and John C. Tully J. Chem. Phys.,129, 114110, 2008.
• Efficient discretization of the continuum through complex contour deformation. Neil Shenvi, J.R. Schmidt, Stephen T. Edwards, and John C. Tully Phys. Rev. A,78, 022502, 2008.

Quantum computing

• Topics in Quantum Computation N. Shenvi’s PhD Dissertation. Includes chapters on quantum random walks, oracle noise in Grover’s algorithm, electron spin decoherence, and the N-representability problem.
• Qubit coherence control in a nuclear spin bath. R. de Sousa, N. Shenvi, and K.B. Whaley. Phys. Rev. B, 72, 045330, (2005).
• Universal scaling of hyperfine-induced electron spin echo decay. N. Shenvi, R. de Sousa, and K.B. Whaley. Phys. Rev. B, 71, 224411, (2005).
• Nonperturbative bounds on electron spin coherence times induced by hyperfine interactions. N. Shenvi, R. de Sousa, and K.B. Whaley. Phys. Rev. B, 71, 144419, (2005).
• Transmission spectrum of an optical cavity containing N atoms. S. Leslie, N. Shenvi, K.R. Brown, D.M. Stampur-Kurn and K.B. Whaley. Phys. Rev. A, 69, 043805, (2004).
• Effects of a random noisy oracle on search algorithm complexity. N. Shenvi, K.R. Brown and K.B. Whaley. Phys. Rev. A, 68, 052313, (2003).
• Quantum random-walk search algorithm. N. Shenvi, J. Kempe and K.B. Whaley. Phys. Rev. A, 67, 052307, (2003).

High-dimensional model representation

• Efficient chemical kinetic modeling through neural network maps. Neil Shenvi, J.M. Geremia, and Herschel Rabitz. J. Chem. Phys., 120, 9942, 2004.
• Substituent Ordering and Interpolation in Molecular Library Optimization. Neil Shenvi, J.M. Geremia, and Herschel Rabitz. J. Phys. Chem. A, 107(12), 2066-2074, 2003.
• Nonlinear Kinetic Parameter Identifications through Map Inversion. Neil Shenvi, J.M. Geremia, and Herschel Rabitz. J. Phys. Chem. A, 106(51), 12315-12323, 2002.