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Universal Pairwise Interatomic van der Waals Potentials Based on Quantum Drude Oscillators
Almaz Khabibrakhmanov, Dmitry V. Fedorov, Alexandre Tkatchenko
Repulsive short-range and attractive long-range van der Waals (vdW) forces have an appreciable role in the behavior of extended molecular systems. When using empirical force fields…
Force Field Analysis Software and Tools (FFAST): Assessing Machine Learning Force Fields Under the Microscope
Gregory Fonseca, Igor Poltavsky, Alexandre Tkatchenko
As the sophistication of Machine Learning Force Fields (MLFF) increases to match the complexity of extended molecules and materials, so does the need for tools to properly analyze…
libMBD: A general-purpose package for scalable quantum many-body dispersion calculations
Jan Hermann, Martin Stöhr, Szabolcs Góger +4
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…
Molecules in Environments: Towards Systematic Quantum Embedding of Electrons and Drude Oscillators
Matej Ditte, Matteo Barborini, Leonardo Medrano Sandonas +1
We develop a quantum embedding method that enables accurate and efficient treatment of interactions between molecules and an environment, while explicitly including many-body corre…