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Robust Periodic Hartree−Fock Exchange for Large-Scale Simulations Using Gaussian Basis Sets

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Physical Chemistry Institute, University of Zurich, Winterthurerstrasse 190, CH-8057 Zurich, Switzerland
* Corresponding author. E-mail: [email protected].
Cite this: J. Chem. Theory Comput. 2009, 5, 11, 3010–3021
Publication Date (Web):October 20, 2009
https://doi.org/10.1021/ct900494g
Copyright © 2009 American Chemical Society
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    Abstract

    Hartree−Fock exchange with a truncated Coulomb operator has recently been discussed in the context of periodic plane-waves calculations [Spencer, J.; Alavi, A. Phys. Rev. B: SolidState, 2008, 77, 193110]. In this work, this approach is extended to Gaussian basis sets, leading to a stable and accurate procedure for evaluating Hartree−Fock exchange at the Γ-point. Furthermore, it has been found that standard hybrid functionals can be transformed into short-range functionals without loss of accuracy. The well-defined short-range nature of the truncated exchange operator can naturally be exploited in integral screening procedures and makes this approach interesting for both condensed phase and gas phase systems. The presented Hartree−Fock implementation is massively parallel and scales up to ten thousands of cores. This makes it feasible to perform highly accurate calculations on systems containing thousands of atoms or ten thousands of basis functions. The applicability of this scheme is demonstrated by calculating the cohesive energy of a LiH crystal close to the Hartree−Fock basis set limit and by performing an electronic structure calculation of a complete protein (rubredoxin) in solution with a large and flexible basis set.

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