Implementation of the parallel-tempering molecular dynamics method in deMon2k and application to the water hexamer

F Louisnard and G Geudtner and AM Koster and J Cuny, THEORETICAL CHEMISTRY ACCOUNTS, 140, 95 (2021).

DOI: 10.1007/s00214-021-02765-6

The parallel-tempering molecular dynamics (PTMD) method is a key computational tool to explore complex potential energy surfaces. As a result of its computational cost, it has mainly been coupled to force- field approaches despite the interest it could also represent for ab initio studies. In this article, we present the native implementation of the PTMD algorithm in the deMon2k code which is the first implementation of this approach in a DFT code based on localized basis set. To take advantage of the intrinsic parallel nature of the PTMD algorithm without modifying the Message Passing Interface (MPI) scheme dedicated to the calculation of the electronic structure, a two-layer MPI architecture was implemented. Both synchronous and asynchronous communications between processes for configuration exchanges were implemented in order to test the parallel efficiency of the code. This article presents the implementation details and their application to describe phase changes in the water hexamer (H2O)(6) at the DFT level.

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