000215832 001__ 215832
000215832 005__ 20181114202618.0
000215832 0247_ $$2doi$$a10.1063/1.4941091
000215832 022__ $$a1089-7690
000215832 02470 $$2ISI$$a000369893900013
000215832 037__ $$aARTICLE
000215832 245__ $$aAccurate molecular dynamics and nuclear quantum effects at low cost by multiple steps in real and imaginary time: Using density functional theory to accelerate wavefunction methods
000215832 260__ $$aMelville$$bAmerican Institute of Physics$$c2016
000215832 269__ $$a2016
000215832 300__ $$a6
000215832 336__ $$aJournal Articles
000215832 520__ $$aThe development and implementation of increasingly accurate methods for electronic structure calculations mean that, for many atomistic simulation problems, treating light nuclei as classical particles is now one of the most serious approximations. Even though recent developments have significantly reduced the overhead for modeling the quantum nature of the nuclei, the cost is still prohibitive when combined with advanced electronic structure methods. Here we present how multiple time step integrators can be combined with ring-polymer contraction techniques (effectively, multiple time stepping in imaginary time) to reduce virtually to zero the overhead of modelling nuclear quantum effects, while describing inter-atomic forces at high levels of electronic structure theory. This is demonstrated for a combination of MP2 and semi-local DFT applied to the Zundel cation. The approach can be seamlessly combined with other methods to reduce the computational cost of path integral calculations, such as high-order factorizations of the Boltzmann operator or generalized Langevin equation thermostats. (C) 2016 AIP Publishing LLC.
000215832 700__ $$0249520$$aKapil, V.$$g263953
000215832 700__ $$aVandevondele, J.
000215832 700__ $$0247464$$aCeriotti, M.$$g235586
000215832 773__ $$j144$$k5$$q054111$$tThe Journal of Chemical Physics
000215832 8564_ $$s982773$$uhttps://infoscience.epfl.ch/record/215832/files/1512.00176v1.pdf$$yPreprint$$zPreprint
000215832 909C0 $$0252486$$pCOSMO$$xU12743
000215832 909CO $$ooai:infoscience.tind.io:215832$$pGLOBAL_SET$$particle$$pSTI
000215832 917Z8 $$x235586
000215832 937__ $$aEPFL-ARTICLE-215832
000215832 973__ $$aEPFL$$rNON-REVIEWED$$sPUBLISHED
000215832 980__ $$aARTICLE