Quantum mechanics-classical molecular dynamics approach to EXAFS

A Quantum Approach to Classical Statistical Mechanics

We present a new approach to study the thermodynamic properties of d-dimensional classical systems by reducing the problem to the computation of ground state properties of a d-dimensional quantum model. This classical-to-quantum mapping allows us to deal with standard optimization methods, such as simulated and quantum annealing, on an equal basis. Consequently, we extend the quantum annealing ...

Quantum - Classical Molecular Dynamics

We study time integration methods for equations of mixed quantum-classical molecular dynamics in which Newtonian equations of motion and Schrr odinger equations are nonlinearly coupled. Such systems exhibit diierent time scales in the classical and the quantum evolution, and the solutions are typically highly oscillatory. The numerical methods use the exponential of the quantum Hamiltonian whos...

From Classical to Quantum Mechanics:

From Classical to Quantum Mechanics: " How to translate physical ideas into mathematical language " Abstract In this paper, we investigate the connection between Classical and Quantum Mechanics by dividing Quantum Theory in two parts:-General Quantum Axiomatics (a system is described by a state in a Hilbert space, observables are self-adjoints operators and so on...)-Quantum Mechanics properly ...

Molecular dynamics approach to vibrational energy relaxation: Quantum-classical versus purely classical nonequilibrium simulations

Control of Quantum and Classical Molecular Dynamics

Two examples of application of nonlinear control methods to control of molecular motion are studied. Firstly, the problem of controlling quantum observables for a finite dimensional model of a diatomic molecule is examined and a new control law is obtained based on speed-gradient approach. A substantial domain of initial conditions in the phase space ensuring achievement of the control goal is ...