Dynamical path integral calculations for condensed phase processes

Path Integral;Influence Functionals;Molecular Wires;Quantum-Classical Dynamics

Lambert-Garrido, Roberto

关键词: Path Integral;    Influence Functionals;    Molecular Wires;    Quantum-Classical Dynamics;   

Others  :  https://www.ideals.illinois.edu/bitstream/handle/2142/44244/Roberto_Lambert-Garrido.pdf?sequence=1&isAllowed=y

美国|英语

来源: The Illinois Digital Environment for Access to Learning and Scholarship

【 摘 要 】

As is well known, the computational effort in quantum mechanics grows exponentiallywith system size. Thus a typical computation of an interesting many-body problem quicklybecomes prohibitive. In this work, we try to circumvent this exponential scaling by treating a fewdegrees of freedom explicitly (i.e. the system) while integrating out the rest of the degrees offreedom (i.e. the bath). For a bath of harmonic oscillators, this integration procedure is wellknown and we apply this result to problems of charge transfer across molecules by summing overstatistically significant system paths. If we have a generic bath composed of classical likeparticles interacting with the system of interest, the classical behavior of the bath influences thequantum mechanical behavior of the system. Thus we arrive at a rigorous quantum-classical pathintegral formulation which we believe has very promising applications in chemistry and biology.