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Reliable and Practical Computational Prediction of Molecular Crystal Polymorphs
Johannes Hoja, Hsin-Yu Ko, Marcus A. Neumann +3
The ability to reliably predict the structures and stabilities of a molecular crystal and its polymorphs without any prior experimental information would be an invaluable tool for…
Quantum-Mechanical Relation between Atomic Dipole Polarizability and the van der Waals Radius
Dmitry V. Fedorov, Mainak Sadhukhan, Martin Stöhr +1
The atomic dipole polarizability, , and the van der Waals (vdW) radius, , are two key quantities to describe vdW interactions between atoms in molecules and materia…
Fast and accurate quantum Monte Carlo for molecular crystals
Andrea Zen, Jan Gerit Brandenburg, Jiří Klimeš +3
Computer simulation plays a central role in modern day materials science. The utility of a given computational approach depends largely on the balance it provides between accuracy…
Towards Exact Molecular Dynamics Simulations with Machine-Learned Force Fields
Stefan Chmiela, Huziel E. Sauceda, Klaus-Robert Müller +1
Molecular dynamics (MD) simulations employing classical force fields constitute the cornerstone of contemporary atomistic modeling in chemistry, biology, and materials science. How…