Quantum molecular dynamics

Quantum molecular dynamics (QMD) simulations provide the real-time dynamics of electrons and ions through numerical solutions of the time-dependent Schrodinger and Newton equations, respectively. With this technique it is possible to go beyond the structural aspects to study electron dynamics, including linear and nonlinear electron transport, in materials at finite temperatures. The solution of the time-dependent Schrodinger equation for the electron wave function is obtained by a spectral method, which for bulk system is implemented with discrete fast Fourier (FFT) transforms. For systems with broken symmetry due to surfaces or interfaces, the spectral method combines the solution of tridiagonal set of equations with FFT. Using QMD simulations the author have investigated the localization behavior and the mobility of excess electrons at finite temperatures in highly disordered systems such as a dense helium gas and amorphous silicon. Implementation of molecular dynamics on massively parallel architectures are discussed