High-Speed Pseudo-Orthogonalization for the Car-Parrinello Method

A mathematical investigation of the Car-Parrinello method

The Car-Parrinello method for ab-initio molecular dynamics avoids the explicit minimization of energy functionals given by functional density theory in the context of the quantum adiabatic approximation (time-dependent BornOppenheimer approximation). Instead, it introduces a fictitious classical dynamics for the electronic orbitals. For many realistic systems this concept allowed firstprinciple...

Nonadiabatic Car-Parrinello molecular dynamics.

An extension of Car-Parrinello (CP) molecular dynamics for efficient treatment of electronically nonadiabatic processes is presented. The current approach couples the S1 restricted open-shell Kohn-Sham excited state to the S0 ground state using a surface hopping scheme. Efficient evaluation of the nonadiabatic couplings is achieved by exploiting the available wave function time derivatives. Sin...

Adaptive accuracy control for Car-Parrinello simulations

The Car-Parrinello (CP) approach to ab initio molecular dynamics serves as an approximation to time-dependent Born-Oppenheimer (BO) calculations. It replaces the explicit minimization of the energy functional by a fictitious Newtonian dynamics and therefore introduces an artificial mass parameter μwhich controls the electronic motion. A recent theoretical investigation shows that the CP-error, ...

Supporting Car-Parrinello Molecular Dynamics with UNICORE

This paper presents the integration of application specific interfaces in the UNICORE Grid infrastructure. UNICORE provides a seamless and secure mechanism to access distributed supercomputer resources. The widely used Car-Parrinello Molecular Dynamics (CPMD) application was selected as a first example to demonstrate the capabilities of UNICORE to scientists. Through the graphical interface, de...

Why the Car-Parrinello Method is too good to leave to the Electronic Structure Theorists