Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 148, Issue 6, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.5016100
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Funding
- Austrian Science Fund (FWF) within the SFB ViCoM [F41]
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We present an implementation and analysis of a stochastic high performance algorithm to calculate the correlation energy of three-dimensional periodic systems in second-order Moller-Plesset perturbation theory (MP2). In particular we measure the scaling behavior of the sample variance and probe whether this stochastic approach is competitive if accuracies well below 1 meV per valence orbital are required, as it is necessary for calculations of adsorption, binding, or surface energies. The algorithm is based on the Laplace transformed MP2 (LTMP2) formulation in the plane wave basis. The time-dependent Hartree-Fock orbitals, appearing in the LTMP2 formulation, are stochastically rotated in the occupied and unoccupied Hilbert space. This avoids a full summation over all combinations of occupied and unoccupied orbitals, as inspired by the work of Neuhauser, Rabani, and Baer [J. Chem. Theory Comput. 9, 24 (2013)]. Additionally, correlated sampling is introduced, accelerating the statistical convergence significantly. Published by AIP Publishing.
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