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Updated: Jun 26, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Møller-Plesset Adiabatic Connection at Large Coupling Strengths for Open-Shell Systems.

Kimberly J Daas1, Eveline Klute1, Michael Seidl1

  • 1Department of Chemistry & Pharmaceutical Sciences and Amsterdam Institute of Molecular and Life Sciences (AIMMS), Faculty of Science, Vrije Universiteit, De Boelelaan 1083, Amsterdam 1081 HV, The Netherlands.

The Journal of Physical Chemistry. A
|May 8, 2024
PubMed
Summary

This study extends Møller-Plesset perturbation theory to open-shell systems, revealing a phase diagram for the hydrogen atom and providing estimates for many-electron systems. The research offers new insights into electronic structure calculations.

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