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Analytical Hessians for Ewald and particle mesh Ewald electrostatics.

ABSTRACT: The particle mesh Ewald (PME) method has become ubiquitous in the molecular simulation community due to its ability to deliver long range electrostatics accurately with ON⁡log(N) complexity. Despite this widespread use, spanning more than two decades, second derivatives (Hessians) have not been available. In this work, we describe the theory and implementation of PME Hessians, which have applications in normal mode analysis, characterization of stationary points, phonon dispersion curve calculation, crystal structure prediction, and efficient geometry optimization. We outline an exact strategy that requires O(1) effort for each Hessian element; after discussing the excessive memory requirements of such an approach, we develop an accurate, efficient approximation that is far more tractable on commodity hardware.

SUBMITTER: Simmonett AC

PROVIDER: S-EPMC8064412 | biostudies-literature | 2021 Mar

REPOSITORIES: biostudies-literature

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Analytical Hessians for Ewald and particle mesh Ewald electrostatics.

Simmonett Andrew C AC Brooks Bernard R BR

The Journal of chemical physics 20210301 10

The particle mesh Ewald (PME) method has become ubiquitous in the molecular simulation community due to its ability to deliver long range electrostatics accurately with ON<sup> </sup>⁡log(N) complexity. Despite this widespread use, spanning more than two decades, second derivatives (Hessians) have not been available. In this work, we describe the theory and implementation of PME Hessians, which have applications in normal mode analysis, characterization of stationary points, phonon dispersion c ...[more]

PMID: 33722046

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Analytical Hessians for Ewald and particle mesh Ewald electrostatics.

Publications

Analytical Hessians for Ewald and particle mesh Ewald electrostatics.

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