INVESTIGADORES
MOCSKOS Esteban Eduardo
artículos
Título:
A GPU accelerated implementation of DFT for hybrid QM/MM simulations.
Autor/es:
MATIAS ALEJANDRO NITSCHE; MANUEL FERRERIA; ESTEBAN E. MOCSKOS; MARIANO CAMILO GONZALEZ LEBRERO
Revista:
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Editorial:
AMER CHEMICAL SOC
Referencias:
Lugar: Washington; Año: 2014 vol. 10 p. 959 - 967
ISSN:
1549-9618
Resumen:
The hybrid simulation tools (QM/MM) evolved into a fundamental methodology for studying chemical reactivity in complex environments. This paper presents an implementation of electronicstructure calculations based on density functional theory (DFT). 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.