Who's Who in
Sciences Academia

    Todd J. Martínez

  • Professor
  • Todd J. Martínez
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  • Department of Chemistry
  • http://www.stanford.edu/dept/chemistry/
  • Stanford University
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  • 380 Roth Way
    Stanford, California 94305-5080
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  • Contact by e-mail?
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  • Quantum chemistry traditionally solves the time-independent, zero temperature electronic Schrödinger equation, assuming separability of the electronic and nuclear degrees of freedom. This provides potential energy surfaces for use in molecular dyna-mics simulations to understand finite temperature and time-dependent effects. We take a different approach-extending quantum chemistry into the time domain, bridging the gap between traditional molecular dynamics (what are the atoms doing?) and quantum chemistry (what are the electrons doing?). We include quantum mechanical effects on the behavior of the electrons and the atoms by simultaneously solving the electronic and nuclear Schrödinger equations. This "ab initio multiple spawning" (AIMS) method opens exciting possibilities in modeling chemistry. Rearrangement of chemical bonds, tunneling, and dynamics on multiple electronic states are all treated correctly without ad hoc assumptions
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