Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations

Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations

We present a novel method for the computation of well-defined optimized atomic partial charges and radii from the total electron density. Our method is based on a two-step radical Voronoi tessellation of the (possibly periodic) system and subsequent integration of the total electron density within e...

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Bibliographic Details
Main Authors: Martin Brehm, Martin Thomas
Format: Article
Language:English
Published: MDPI AG 2021-03-01
Series:Molecules
Subjects:
atomic partial charges
Voronoi tessellation
molecular dynamics
electron structure theory
numerical integration
non-linear optimization
Online Access:https://www.mdpi.com/1420-3049/26/7/1875

Internet

https://www.mdpi.com/1420-3049/26/7/1875

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