Approach to nonadiabatic transitions by density matrix evolution and molecular dynamics simulations

✍ Scribed by Herman J. C. Berendsen; Janez Mavri

• Publisher: John Wiley and Sons
• Year: 1996
• Tongue: English
• Weight: 791 KB
• Volume: 57
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/(sici)1097-461x(1996)57:5<975::aid-qua18>3.0.co;2-w

✦ Synopsis

Many biological processes are characterized by an essentially quantum dynamical event, such as electron or proton transfer, in a complex classical environment. To treat such processes properly by computer simulation, allowing nonadiabatic transitions involving excited states, we recently developed a density matrix evolution (DME) method [H. J. C. Berendsen and J. Mavri, J. Phys. Chem, 97, 13464 (199311 which simulates the dynamics of quantum systems embedded in a classical environment. The formalism of the method is presented and an overview of the applications ranging from collisions of a quantum harmonic oscillator with noble gas atoms to proton tunneling in a double-well hydrogen bond is given. The methodology for treatment of proton-transfer processes with inclusion of excited states is presented. Future application of the method on biologically interesting processes, such as proton transfer in enzymatic reactions, is discussed.