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Del Ben M, Hutter J, VandeVondele J. Second-Order Møller-Plesset Perturbation Theory in the Condensed Phase: An Efficient and Massively Parallel Gaussian and Plane Waves Approach. J Chem Theory Comput. 2012;8(11):4177-88doi: 10.1021/ct300531w.
Del Ben, M., Hutter, J., & VandeVondele, J. (2012). Second-Order Møller-Plesset Perturbation Theory in the Condensed Phase: An Efficient and Massively Parallel Gaussian and Plane Waves Approach. Journal of chemical theory and computation, 8(11), 4177-88. https://doi.org/10.1021/ct300531w
Del Ben, Mauro, et al. "Second-Order Møller-Plesset Perturbation Theory in the Condensed Phase: An Efficient and Massively Parallel Gaussian and Plane Waves Approach." Journal of chemical theory and computation vol. 8,11 (2012): 4177-88. doi: https://doi.org/10.1021/ct300531w
Del Ben M, Hutter J, VandeVondele J. Second-Order Møller-Plesset Perturbation Theory in the Condensed Phase: An Efficient and Massively Parallel Gaussian and Plane Waves Approach. J Chem Theory Comput. 2012 Nov 13;8(11):4177-88. doi: 10.1021/ct300531w. Epub 2012 Sep 24. PMID: 26605583.
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J Chem Theory Comput. 2012 Nov 13;8(11):4177-88. doi: 10.1021/ct300531w. Epub 2012 Sep 24.

Second-Order Møller-Plesset Perturbation Theory in the Condensed Phase: An Efficient and Massively Parallel Gaussian and Plane Waves Approach.

Journal of chemical theory and computation

Mauro Del Ben, Jürg Hutter, Joost VandeVondele

Affiliations

  1. Institute of Physical Chemistry, University of Zürich , Winterthurerstrasse 190, CH-8057 Zürich.
  2. Department of Materials, ETH Zürich , Wolfgang-Pauli-Strasse 27, CH-8093 Zürich, Switzerland.

PMID: 26605583 DOI: 10.1021/ct300531w

Abstract

A novel algorithm, based on a hybrid Gaussian and plane waves (GPW) approach, is developed for the canonical second-order Møller-Plesset perturbation energy (MP2) of finite and extended systems. The key aspect of the method is that the electron repulsion integrals (ia|λσ) are computed by direct integration between the products of Gaussian basis functions λσ and the electrostatic potential arising from a given occupied-virtual pair density ia. The electrostatic potential is obtained in a plane waves basis set after solving the Poisson equation in Fourier space. In particular, for condensed phase systems, this scheme is highly efficient. Furthermore, our implementation has low memory requirements and displays excellent parallel scalability up to 100 000 processes. In this way, canonical MP2 calculations for condensed phase systems containing hundreds of atoms or more than 5000 basis functions can be performed within minutes, while systems up to 1000 atoms and 10 000 basis functions remain feasible. Solid LiH has been employed as a benchmark to study basis set and system size convergence. Lattice constants and cohesive energies of various molecular crystals have been studied with MP2 and double-hybrid functionals.

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