Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 9, Issue 1, Pages 582-587Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ct3007088
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Funding
- National Science Foundation [OCI 0749217]
- NSF XSEDE [TG-ASC090004]
- Office of Science of the U.S. Department of Energy [DE-AC02-06CH11357]
- Office of Advanced Cyberinfrastructure (OAC) [0910735] Funding Source: National Science Foundation
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We use a recursive subspace bisection approach introduced in Phys. Rev. Lett. 2009, 102, 166406 to accelerate the computation of the Hartree-Fock exchange operator in plane-wave pseudopotential electronic structure calculations. Recursive subspace bisection allows for an unbiased localization of orbitals in domains of varying size and a truncation of orbitals that preserves accuracy in a controlled manner. This representation is used to accelerate the computation of the Hartree-Fock exchange operator, which in turn makes first-principles molecular dynamics simulations based on hybrid density functionals feasible for larger systems than previously possible. We describe a parallel implementation of the method and a load balancing algorithm. The efficiency and accuracy of this approach are demonstrated in electronic structure calculations of a chloride ion solvated in liquid water and calculations of the vacancy formation energy in a 512-atom silicon crystal using the PBE0 hybrid exchange-correlation functional.
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