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An efficient implementation of a QM鈥揗M method in SIESTA
9 p谩ginas, 5 figuras, 2 tablas.-- El pdf del art铆culo es la versi贸n de autor.-- et al.We present the major features of a new
implementation of a QM鈥揗M method that uses the DFT
code SIESTA to treat the quantum mechanical subsystem and
the AMBER force field to deal with the classical part. The
computation of the electrostatic interaction has been
completely revamped to treat periodic boundary conditions
exactly, using a real-space grid that encompasses the whole
system. Additionally, we present a new parallelization of
the SIESTA grid operations that provides near-perfect load
balancing for all the relevant operations and achieves a
much better scalability, which is important for efficient
massive QM鈥揗M calculations in which the grid can
potentially be very large.This work was supported by the Spanish Ministry
of Science and Innovation (MICINN) through grants CSD2007-
00050 (Supercomputing and e-Science), and FIS2009-12721-C04.
C.S.-N. acknowledges support from MICINN through the Ramon y
Cajal Program.Peer reviewe