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)

Nonadiabatic dynamics

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.

2-RDM theory

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).

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.

Talks

The Weirdness of Quantum Mechanics

Abstract: Quantum mechanics replaced classical mechanics almost a century ago as the dominant theory of microscopic physics. Unlike classical Newtonian mechanics, which is in many ways intuitive and ordinary, quantum mechanics is replete with inherent weirdness. In the last decade, it has been demonstrated that the unique properties of quantum objects have practical applications in such fields as spintronics, quantum cryptography and quantum computation. Furthermore, the basic postulates of quantum mechanics raise important philosophical questions about measurability, determinism, and the nature of reality. This talk will outline the fundamental postulates of quantum mechanics, their practical utility, and their philosophical implications.

Introduction to Quantum Computation

Abstract: The field of quantum computation is intrinsically multi-disciplinary, due to the theoretical and practical obstacles to building a quantum computer. In this talk, I give an introduction to the theoretical underpinnings of quantum computation, touching on topics in discrete mathematics, classical computer science, and solid-state physics. I also provide an overview of the circuit model of quantum computation and explain common notation.