Section: New Software and Platforms

SIMOL

Keywords: C++ - Statistical physics - Quantum chemistry - Molecular simulation - OpenMP

Functional Description

SIMOL (SIMulation of MOLecular systems) is a software written in C++. It is a research code aimed at testing new ideas and algorithms, and provides a unified development platform for the members of the project-team. It is composed of three parts: a common core of input/output functions, linear algebra, random number generators, etc; and two specific applicative branches: one for computational statistical physics and one for quantum chemistry. The methods implemented for computational statistical physics are based on discretizations of ergodic stochastic differential equations such as the Langevin dynamics and its overdamped limit. The systems that can be simulated range from a single isolated particle to Lennard-Jones fluids. For quantum chemistry, the building block is the Hartree-Fock model, solved via fixed-point iterations; and various refinements including greedy methods. A first release should be available in Spring 2016.

• Contact: Cédric Doucet