Combined fragment molecular orbital cluster in molecule approach to massively parallel electron correlation calculations for large systems

The Journal of Physical Chemistry. a
Alexander D FindlaterMark S Gordon

Abstract

The local correlation "cluster-in-molecule" (CIM) method is combined with the fragment molecular orbital (FMO) method, providing a flexible, massively parallel, and near-linear scaling approach to the calculation of electron correlation energies for large molecular systems. Although the computational scaling of the CIM algorithm is already formally linear, previous knowledge of the Hartree-Fock (HF) reference wave function and subsequent localized orbitals is required; therefore, extending the CIM method to arbitrarily large systems requires the aid of low-scaling/linear-scaling approaches to HF and orbital localization. Through fragmentation, the combined FMO-CIM method linearizes the scaling, with respect to system size, of the HF reference and orbital localization calculations, achieving near-linear scaling at both the reference and electron correlation levels. For the 20-residue alanine α helix, the preliminary implementation of the FMO-CIM method captures 99.6% of the MP2 correlation energy, requiring 21% of the MP2 wall time. The new method is also applied to solvated adamantine to illustrate the multilevel capability of the FMO-CIM method.

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Citations

Nov 18, 2015·Journal of Chemical Theory and Computation·Qianli Ma, Hans-Joachim Werner
Sep 13, 2016·Journal of Chemical Theory and Computation·Péter R NagyMihály Kállay
Dec 20, 2016·The Journal of Physical Chemistry. B·Peter HalatEkaterina I Izgorodina
Nov 20, 2018·Physical Chemistry Chemical Physics : PCCP·Justyna KozłowskaWojciech Bartkowiak
Apr 24, 2020·The Journal of Chemical Physics·Giuseppe M J BarcaMark S Gordon
Nov 11, 2019·The Journal of Chemical Physics·John M Herbert
Jan 8, 2021·Journal of Chemical Theory and Computation·Zhigang NiShuhua Li
Apr 6, 2021·Journal of Chemical Theory and Computation·P Bernát SzabóPéter R Nagy
Jul 2, 2021·Journal of Chemical Theory and Computation·Daniel Schmitt-Monreal, Christoph R Jacob
Aug 30, 2019·Journal of Chemical Theory and Computation·Péter R Nagy, Mihaly Kallay
Sep 10, 2020·Chemical Reviews·Mark S Gordon, Theresa L Windus

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