Sparsity, Compression, and Parallelization for Efficient Quantum Mechanics of Molecules

​Speaker

Todd Martinez

David Mulvane Ehrsam and Edward Curtis Franklin Professor

Stanford University

Title & Abstract

Sparsity, Compression, and Parallelization for Efficient Quantum Mechanics of Molecules

Solving the electronic Schrodinger equation provides the forces between atoms that are needed for a first principles treatment of molecular dynamics including chemical reactivity. We discuss new approaches using sparsity, compression, and parallelism to solve the electronic Schrodinger equation efficiently. We discuss some applications of these methods to the dynamics of electronically excited molecules, allowing us to both assess the accuracy of the methods (by comparison to experiments) and also to shed light on molecular "design rules" which might allow one to alter the outcome of photoexcitation in condensed phase or protein environments.

Bio

Todd Martínez received his B. S. in Chemistry from Calvin College in 1989 and his Ph.D. in Chemistry from the University of California at Los Angeles in 1994. From 1994 to 1996, he was a Fulbright Junior Postdoctoral Researcher at Hebrew University in Jerusalem and a University of California President’s Postdoctoral Fellow at UCLA. In 1996, he joined the faculty in the Department of Chemistry at the University of Illinois. He rose through the ranks to become the Gutgsell Chair in Chemistry. In 2009, he was recruited to join the faculty at Stanford University and the SLAC National Accelerator Laboratory, where he is currently David Mulvane Ehrsam and Edward Curtis Franklin Professor. Professor Martínez’ research lies in the area of theoretical chemistry, emphasizing the development and application of new methods which accurately and efficiently capture quantum mechanical effects of both electrons and nuclei. He pioneered the use of commodity videogame technology for computational chemistry and ab initio molecular dynamics. He introduced new conceptual frameworks for understanding chemical reactivity induced by external force, i.e. “mechanochemistry.” He recently developed new approaches for high-throughput computational discovery of complex reaction networks for both thermal and photoinduced chemistry. Professor Martínez has received fellowships and/or awards from the Camille and Henry Dreyfus Foundation, the Alfred P. Sloan Foundation, the Arnold and Mabel Beckman Foundation, the David and Lucille Packard Foundation, and the John D. and Catherine T. MacArthur Foundation. Professor Martínez is an elected fellow of the American Physical Society, the American Association for the Advancement of Science, the American Academy of Arts and Sciences, the International Academy of Quantum Molecular Science and the National

Academy of Sciences.

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