期刊
COMPUTER PHYSICS COMMUNICATIONS
卷 185, 期 12, 页码 3240-3249出版社
ELSEVIER
DOI: 10.1016/j.cpc.2014.08.023
关键词
Finite-temperature orbital-free density functional theory; Electronic structure; Ab-initio molecular dynamics; Non-interacting free energy; Exchange-correlation free energy
资金
- US Dept. of Energy TMS program [DE-SC0002139]
- DOE Office of Fusion Energy Sciences (FES)
- NNSA of the US DOE at Los Alamos National Laboratory [DE-AC52-06NA25396]
Implementation of orbital-free free-energy functionals in the PROFESS code and the coupling of PROFESS with the QUANTUM ESPRESSO code are described. The combination enables orbital-free DFT to drive ab initio molecular dynamics simulations on the same footing (algorithms, thermostats, convergence parameters, etc.) as for Kohn Sham (KS) DFT. All the non-interacting free-energy functionals implemented are single-point: the local density approximation (LDA; also known as finite-T Thomas Fermi, ftTF), the second-order gradient approximation (SGA or finite-T gradient-corrected TF), and our recently introduced finite-T generalized gradient approximations (ftGGA). Elimination of the KS orbital bottleneck via orbital-free methodology enables high-T simulations on ordinary computers, whereas those simulations would be costly or even prohibitively time-consuming for KS molecular dynamics (MD) on very high-performance computer systems. Example MD simulations on H over a temperature range 2000 K <= T <= 4,000,000 K are reported, with timings on small clusters (16-128 cores) and even laptops. With respect to KS-driven calculations, the orbital-free calculations are between a few times through a few hundreds of times faster. (c) 2014 Elsevier B.V. All rights reserved.
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