XVIth International Workshop on
Quantum Systems in
Chemistry and Physics
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TGMD: Thermal Gaussian Molecular Dynamics for Quantum Dynamics
simulations of many-body systems. Application to liquid para-hydrogen.
Ionut Georgescu, Jason Deckman and Vladimir Mandelshtam
University of California at Irvine
I will describe a novel method, the Thermal Gaussian Molecular Dynamics (TGMD), for simulating the dynamics of quantum many-body systems.
As in the Centroid Molecular Dynamics (CMD), in TGMD the N-body quantum system is mapped to an N-body classical system. The associated both effective Hamiltonian and effective force are computed within the Variational Gaussian Wave-packet (VGW) approximation. The TGMD is exact for the high-temperature limit, is accurate for short times and preserves the quantum canonical distribution. For a harmonic potential it provides exact time correlation functions at least for the case, when one of the two operators is a linear combination of the position and momentum operators.
While conceptually similar to CMD and other Quantum MD approaches, the great advantage of TGMD is its computational efficiency. So far the method has been applied successfully to a liquid system of up to N=2592 para-H2 molecules.


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