2 papers
physics.chem-ph2024
On-the-fly reparametrization of pairwise dispersion interactions for accurate and efficient molecular dynamics: Phase diagram of white phosphorus
Heikki Muhli, Tapio Ala-Nissila, Miguel A. Caro
Accurate estimation of the contribution from dispersion interactions to the total energy is important for many molecular systems and low-dimensional solids. In this work we demonst…
cond-mat.mtrl-sci2024
Atom-wise formulation of the many-body dispersion problem for linear-scaling van der Waals corrections
Heikki Muhli, Tapio Ala-Nissila, Miguel A. Caro
A common approach to modeling dispersion interactions and overcoming the inaccurate description of long-range correlation effects in electronic structure calculations is the use of…