Parts | Days | Selection | Search | Updates | Downloads | Help

MM: Fachverband Metall- und Materialphysik

MM 15: Poster session I

MM 15.6: Poster

Monday, March 7, 2016, 18:00–20:00, Poster B3

Accelerating path integral molecular dynamics — •Venkat Kapil¹ and Michele Ceriotti² — ¹Laboratory of Computational Science and Modelling, Institute of Materials, École Polytechnique Fédérale de Lausanne, Lausanne, Switzerland — ²Laboratory of Computational Science and Modelling, Institute of Materials, École Polytechnique Fédérale de Lausanne, Lausanne, Switzerland

The cost of modelling quantum nature of light nuclei in an ab initio setup is still prohibitive, despite many recent developments that reduce the computational overhead. We illustrate how multiple time step integrators, used simultaneously with ring polymer contraction and appropriate thermostatting schemes, can reduce the overhead of modelling nuclear quantum effects, while describing inter-atomic forces at high levels of electronic structure theory, virtually to zero. This approach can be used together with other accelerated path integral techniques, such as generalized Langevin equation thermostats or high-order factorizations of the Boltzmann operator.