info:eu-repo/semantics/article
GPU accelerated implementation of density functional theory for hybrid QM/MM simulations
Fecha
2014-02Registro en:
Nitsche, Matias Alejandro; Ferreria, Manuel; Mocskos, Esteban Eduardo; González Lebrero, Mariano Camilo; GPU accelerated implementation of density functional theory for hybrid QM/MM simulations; American Chemical Society; Journal Of Chemical Theory And Computation; 10; 3; 2-2014; 959-967
1549-9618
Autor
Nitsche, Matias Alejandro
Ferreria, Manuel
Mocskos, Esteban Eduardo
González Lebrero, Mariano Camilo
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 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.