A Density-Consistent, Finite van der Waals Potential from Gaussian Atomic Densities.
4 affiliations
- 1Department of Biomedical Engineering, University of California, Irvine, California92697, United States.
- 2Department of Molecular Biology and Biochemistry, University of California, Irvine, California92697, United States.
- 3Genome Center, University of California, Davis, California95616, United States.
- 4Department of Biomedical Engineering, University of California, Davis, California95616, United States.
Abstract
In force fields that use Gaussian atomic densities, finite charge distributions soften short-range electrostatics, yet the van der Waals interaction can remain a separate singular Lennard-Jones term. We show that the same Gaussian density that regularizes electrostatics also generates a finite dispersion damping function through the damped dipole-dipole tensor, while overlap-based forms provide a compatible finite exchange repulsion. The resulting Gaussian van der Waals potential, GVDW, has the form Uvdw = Urep - C6F(κr)/r6, recovering the dipole-dipole 1/r6 dispersion tail at long range. As a minimal proof of concept in a polarizable Gaussian-density water model, with only two O-O repulsive parameters refitted, GVDW gives stable liquid simulations and shifts the close-contact O-O radial distribution function toward experiment relative to the Lennard-Jones potential. The result suggests a route to nonbonded potentials organized around a common finite-density picture.
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BibTeX
@article{huang2026densityconsistent,
title = {{A Density-Consistent, Finite van der Waals Potential from Gaussian Atomic Densities.}},
author = {Zhen Huang and Ray Luo and Yong Duan},
journal = {The journal of physical chemistry letters},
year = {2026},
month = oct,
doi = {10.1021/acs.jpclett.6c02430},
url = {https://europepmc.org/article/MED/42910948},
note = {CC BY-NC-ND},
}
RIS
TY - JOUR
TI - A Density-Consistent, Finite van der Waals Potential from Gaussian Atomic Densities.
AU - Zhen Huang
AU - Ray Luo
AU - Yong Duan
PY - 2026
DA - 2026/10/01
JO - The journal of physical chemistry letters
DO - 10.1021/acs.jpclett.6c02430
UR - https://europepmc.org/article/MED/42910948
AB - In force fields that use Gaussian atomic densities, finite charge distributions soften short-range electrostatics, yet the van der Waals interaction can remain a separate singular Lennard-Jones term. We show that the same Gaussian density that regularizes electrostatics also generates a finite dispersion damping function through the damped dipole-dipole tensor, while overlap-based forms provide a compatible finite exchange repulsion. The resulting Gaussian van der Waals potential, GVDW, has the form Uvdw = Urep - C6F(κr)/r6, recovering the dipole-dipole 1/r6 dispersion tail at long range. As a minimal proof of concept in a polarizable Gaussian-density water model, with only two O-O repulsive parameters refitted, GVDW gives stable liquid simulations and shifts the close-contact O-O radial distribution function toward experiment relative to the Lennard-Jones potential. The result suggests a route to nonbonded potentials organized around a common finite-density picture.
SN - 1948-7185
ER -