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)

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. Phys 139 , 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).

Achieving partial decoherence in surface hopping through phase correction. N. Shenvi and W. Yang J. Chem. Phys 137 , 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. Wodtke Ange. 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.

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.

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).

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.

Quantum Mechanics: what is it and why is it interesting? - This talk gives as non-technical an introduction as possible to quantum mechanics. I designed it to be comprehensible to advanced high school students who don't have an extensive background in mathematics or physics. A historical overview of quantum mechanics is provided and its postulates are explained using cartoons, diagrams, and lots of examples.

The Weirdness of Quantum Mechanics - This talk gives a non-technical introduction to the fundamental postulates of quantum mechanics and the weird consequences of these postulates. 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 - This talk gives as non-technical an introduction as possible to quantum computation (and tangentially to my PhD research). 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.

Miracles, Materialism, and Quantum Mechanics - A short talk on the challenges that quantum mechanics offers to materialism and naive, though widespread, naturalistic assumptions.

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