title: GPU Accelerated Implementation of Density Functional Theory for Hybrid QM/MM Simulations.
abstract: The hybrid simulation tools (QM/MM) evolved into a fundamental methodology for studying chemical reactivity in complex environments. This paper presents an implementation of electronic structure calculations based on density functional theory. This development is optimized for performing hybrid molecular dynamics simulations by making use of graphic processors (GPU) for the most computationally demanding parts (exchange-correlation terms). The proposed implementation is able to take advantage of modern GPUs achieving acceleration in relevant portions between 20 to 30 times faster than the CPU version. The presented code was extensively tested, both in terms of numerical quality and performance over systems of different size and composition.
authors.affiliation: Departamento de Computación, FCEN, UBA , Buenos Aires C1428EGA, Argentina.
authors.forename: Matías A
authors.initials: MA
authors.lastname: Nitsche
authors.affiliation: Centro de Simulación Computacional para Aplicaciones Tecnológicas, CSC, CONICET , Buenos Aires C1425FQD, Argentina.
authors.forename: Manuel
authors.initials: M
authors.lastname: Ferreria
authors.affiliation: Departamento de Computación, FCEN, UBA , Buenos Aires C1428EGA, Argentina.|Centro de Simulación Computacional para Aplicaciones Tecnológicas, CSC, CONICET , Buenos Aires C1425FQD, Argentina.
authors.forename: Esteban E
authors.initials: EE
authors.lastname: Mocskos
authors.affiliation: Instituto de Química y Fisicoquímica Biológicas, IQUIFIB, CONICET , Buenos Aires C1425FQD, Argentina.
authors.forename: Mariano C
authors.initials: MC
authors.lastname: González Lebrero