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Updated: May 7, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Finite-size error in many-body simulations with long-range interactions.

Simone Chiesa1, David M Ceperley, Richard M Martin

  • 1Department of Physics, University of Illinois Urbana-Champaign, Urbana, Illinois 61801, USA. chiesa@uiuc.edu

Physical Review Letters
|October 10, 2006
PubMed
Summary

We developed a new method to correct finite-size errors in many-body simulations for charged particle systems. This approach accounts for collective charge oscillations, improving energy calculations for systems like the electron gas and silicon.

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