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libMBD : a general-purpose package for scalable quantum many-body dispersion calculations
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Hermann, Jan, Stöhr, Martin, Góger, Szabolcs, Chaudhuri, Shayantan, Aradi, Bálint, Maurer, Reinhard J. and Tkatchenko, Alexandre (2023) libMBD : a general-purpose package for scalable quantum many-body dispersion calculations. The Journal of Chemical Physics, 159 (17). 174802. doi:10.1063/5.0170972 ISSN 1089-7690.
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Official URL: https://doi.org/10.1063/5.0170972
Abstract
Many-body dispersion (MBD) is a powerful framework to treat van der Waals (vdW) dispersion interactions in density-functional theory and related atomistic modeling methods. Several independent implementations of MBD with varying degree of functionality exist across a number of electronic structure codes, which both limits the current users of those codes and complicates dissemination of new variants of MBD. Here, we develop and document libMBD, a library implementation of MBD that is functionally complete, efficient, easy to integrate with any electronic structure code, and already integrated in FHI-aims, DFTB+, VASP, Q-Chem, CASTEP, and Quantum ESPRESSO. libMBD is written in modern Fortran with bindings to C and Python, uses MPI/ScaLAPACK for parallelization, and implements MBD for both finite and periodic systems, with analytical gradients with respect to all input parameters. The computational cost has asymptotic cubic scaling with system size, and evaluation of gradients only changes the prefactor of the scaling law, with libMBD exhibiting strong scaling up to 256 processor cores. Other MBD properties beyond energy and gradients can be calculated with libMBD, such as the charge-density polarization, first-order Coulomb correction, the dielectric function, or the order-by-order expansion of the energy in the dipole interaction. Calculations on supramolecular complexes with MBD-corrected electronic structure methods and a meta-review of previous applications of MBD demonstrate the broad applicability of the libMBD package to treat vdW interactions.
Item Type: | Journal Article | |||||||||||||||||||||
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Subjects: | Q Science > QC Physics | |||||||||||||||||||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry | |||||||||||||||||||||
SWORD Depositor: | Library Publications Router | |||||||||||||||||||||
Library of Congress Subject Headings (LCSH): | Dispersion relations -- Mathematical models, Van der Waals forces -- Mathematical models | |||||||||||||||||||||
Journal or Publication Title: | The Journal of Chemical Physics | |||||||||||||||||||||
Publisher: | AIP Publishing | |||||||||||||||||||||
ISSN: | 1089-7690 | |||||||||||||||||||||
Official Date: | 7 November 2023 | |||||||||||||||||||||
Dates: |
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Volume: | 159 | |||||||||||||||||||||
Number: | 17 | |||||||||||||||||||||
Article Number: | 174802 | |||||||||||||||||||||
DOI: | 10.1063/5.0170972 | |||||||||||||||||||||
Status: | Peer Reviewed | |||||||||||||||||||||
Publication Status: | Published | |||||||||||||||||||||
Access rights to Published version: | Open Access (Creative Commons) | |||||||||||||||||||||
Date of first compliant deposit: | 17 November 2023 | |||||||||||||||||||||
Date of first compliant Open Access: | 17 November 2023 | |||||||||||||||||||||
RIOXX Funder/Project Grant: |
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