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libMBD: A general-purpose package for scalable quantum many-body dispersion calculations
Jan Hermann1, Martin Stöhr2, Szabolcs Góger2
1Department of Mathematics and Computer Science, FU Berlin, 14195 Berlin, Germany.
The Journal of Chemical Physics
|November 7, 2023
Summary
We developed libMBD, a versatile library for accurately calculating van der Waals interactions in atomistic models. This efficient tool is now integrated into major electronic structure codes, enhancing its accessibility and application.
Area of Science:
- Computational chemistry and materials science.
- Quantum mechanics and electronic structure theory.
Background:
- Accurate treatment of van der Waals (vdW) dispersion interactions is crucial for many atomistic modeling methods, including density-functional theory.
- Existing implementations of many-body dispersion (MBD) are fragmented across different software, hindering widespread adoption and development.
Purpose of the Study:
- To develop and document libMBD, a comprehensive, efficient, and easily integrable library for MBD calculations.
- To provide a unified and accessible tool for researchers to incorporate MBD into various electronic structure codes.
Main Methods:
- Development of libMBD in modern Fortran with C and Python bindings.
- Implementation of MBD for finite and periodic systems, including analytical gradients.
- Parallelization using MPI/ScaLAPACK for efficient computation on large systems.
- Asymptotic cubic scaling with strong parallel scaling up to 256 cores.
Main Results:
- libMBD is functionally complete, efficient, and readily integrated into FHI-aims, DFTB+, VASP, Q-Chem, CASTEP, and Quantum ESPRESSO.
- The library supports calculation of MBD energies, analytical gradients, and other properties like charge-density polarization and dielectric function.
- Demonstrated broad applicability through calculations on supramolecular complexes and a meta-review of MBD applications.
Conclusions:
- libMBD offers a robust and accessible solution for incorporating MBD into electronic structure calculations.
- The library facilitates accurate vdW interaction modeling across diverse chemical and material systems.
- libMBD is expected to accelerate research in areas relying on precise vdW dispersion descriptions.
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