Analytical nuclear gradients for the range-separated many-body dispersion model of noncovalent interactions

Blood-Forsythe, Martin A.; Markovich, Thomas; DiStasio, Robert A.; Car, Roberto; Aspuru-Guzik, Alán

doi:10.1039/c5sc03234b

Title: Analytical nuclear gradients for the range-separated many-body dispersion model of noncovalent interactions

Journal Article · Thu Oct 27 00:00:00 EDT 2016 · Chemical Science

DOI:https://doi.org/10.1039/c5sc03234b· OSTI ID:1467449

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^[1]; DiStasio, Robert A. ^[2]; Car, Roberto ^[3];

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Harvard Univ., Cambridge, MA (United States). Dept. of Chemistry and Chemical Biology
Harvard Univ., Cambridge, MA (United States). Dept. of Chemistry; Cornell Univ., Ithaca, NY (United States). Dept. of Chemistry and Chemical Biology
Harvard Univ., Cambridge, MA (United States). Dept. of Chemistry; Princeton Univ., NJ (United States). Princeton Inst. for the Science and Technology of Materials, Dept. of Physics, and Program in Applied and Computational Mathematics

An accurate treatment of the long-range electron correlation energy, including van der Waals (vdW) or dispersion interactions, is essential for describing the structure, dynamics, and function of a wide variety of systems. Among the most accurate models for including dispersion into density functional theory (DFT) is the range-separated many-body dispersion (MBD) method [A. Ambrosetti et al., J. Chem. Phys., 2014, 140, 18A508], in which the correlation energy is modeled at short-range by a semi-local density functional and at long-range by a model system of coupled quantum harmonic oscillators. In this work, we develop analytical gradients of the MBD energy with respect to nuclear coordinates, including all implicit coordinate dependencies arising from the partitioning of the charge density into Hirshfeld effective volumes. To demonstrate the efficiency and accuracy of these MBD gradients for geometry optimizations of systems with intermolecular and intramolecular interactions, we optimized conformers of the benzene dimer and isolated small peptides with aromatic side-chains. We find excellent agreement with the wavefunction theory reference geometries of these systems (at a fraction of the computational cost) and find that MBD consistently outperforms the popular TS and D3(BJ) dispersion corrections. To demonstrate the performance of the MBD model on a larger system with supramolecular interactions, we optimized the C₆₀@C₆₀H₂₈ buckyball catcher host–guest complex. In our analysis, we also find that neglecting the implicit nuclear coordinate dependence arising from the charge density partitioning, as has been done in prior numerical treatments, leads to an unacceptable error in the MBD forces, with relative errors of ~20% (on average) that can extend well beyond 100%.

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Research Organization:: Princeton Univ., NJ (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR)

Grant/Contract Number:: SC0008626

OSTI ID:: 1467449

Journal Information:: Chemical Science, Vol. 7, Issue 3; ISSN 2041-6520

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 30 works

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Potential Energy Surface for the Benzene Dimer and Perturbational Analysis of π−π Interactions Podeszwa, Rafał; Bukowski, Robert; Szalewicz, Krzysztof The Journal of Physical Chemistry A, Vol. 110, Issue 34 https://doi.org/10.1021/jp064095o	journal	August 2006
An Assessment of Theoretical Methods for Nonbonded Interactions: Comparison to Complete Basis Set Limit Coupled-Cluster Potential Energy Curves for the Benzene Dimer, the Methane Dimer, Benzene−Methane, and Benzene−H ₂ S ^† Sherrill, C. David; Takatani, Tait; Hohenstein, Edward G. The Journal of Physical Chemistry A, Vol. 113, Issue 38 https://doi.org/10.1021/jp9034375	journal	September 2009
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Non-covalent interactions across organic and biological subsets of chemical space: Physics-based potentials parametrized from machine learning Bereau, Tristan; DiStasio, Robert A.; Tkatchenko, Alexandre arXiv https://doi.org/10.48550/arxiv.1710.05871	text	January 2017
Reliable and practical computational description of molecular crystal polymorphs Hoja, Johannes; Ko, Hsin-Yu; Neumann, Marcus A. Science Advances, Vol. 5, Issue 1 https://doi.org/10.1126/sciadv.aau3338	journal	January 2019
Communication: Charge-population based dispersion interactions for molecules and materials Stöhr, Martin; Michelitsch, Georg S.; Tully, John C. The Journal of Chemical Physics, Vol. 144, Issue 15 https://doi.org/10.1063/1.4947214	journal	April 2016
Advanced capabilities for materials modelling with Quantum ESPRESSO Giannozzi, P.; Andreussi, O.; Brumme, T. arXiv https://doi.org/10.48550/arxiv.1709.10010	text	January 2017

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