Perspective: Ab initio force field methods derived from quantum mechanics
Abstract
It is often desirable to accurately and efficiently model the behavior of large molecular systems in the condensed phase (thousands to tens of thousands of atoms) over long time scales (from nanoseconds to milliseconds). In these cases, ab initio methods are difficult due to the increasing computational cost with the number of electrons. A more computationally attractive alternative is to perform the simulations at the atomic level using a parameterized function to model the electronic energy. Many empirical force fields have been developed for this purpose. However, the functions that are used to model interatomic and intermolecular interactions contain many fitted parameters obtained from selected model systems, and such classical force fields cannot properly simulate important electronic effects. Furthermore, while such force fields are computationally affordable, they are not reliable when applied to systems that differ significantly from those used in their parameterization. They also cannot provide the information necessary to analyze the interactions that occur in the system, making the systematic improvement of the functional forms that are used difficult. Ab initio force field methods aim to combine the merits of both types of methods. The ideal ab initio force fields are built on first principles and require nomore »
- Authors:
-
- Ames Lab., and Iowa State Univ., Ames, IA (United States)
- Univ. of Colorado, Denver, CO (United States)
- Argonne National Lab. (ANL), Argonne, IL (United States)
- Publication Date:
- Research Org.:
- Argonne National Laboratory (ANL), Argonne, IL (United States)
- Sponsoring Org.:
- National Science Foundation (NSF); Air Force Research Laboratory (AFRL) - Air Force Office of Scientific Research (AFOSR); USDOE Office of Science (SC)
- OSTI Identifier:
- 1481785
- Alternate Identifier(s):
- OSTI ID: 1423723
- Grant/Contract Number:
- AC02-06CH11357; AC02-07CH11358
- Resource Type:
- Journal Article: Accepted Manuscript
- Journal Name:
- Journal of Chemical Physics
- Additional Journal Information:
- Journal Volume: 148; Journal Issue: 9; Journal ID: ISSN 0021-9606
- Publisher:
- American Institute of Physics (AIP)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; Molecular electronic properties; Polarizability; Molecular dynamics; Chemical elements; Ab-initio methods; Intermolecular forces; Perturbation theory; Polarization; Classical force fields; Electrostatics
Citation Formats
Xu, Peng, Guidez, Emilie B., Bertoni, Colleen, and Gordon, Mark S. Perspective: Ab initio force field methods derived from quantum mechanics. United States: N. p., 2018.
Web. doi:10.1063/1.5009551.
Xu, Peng, Guidez, Emilie B., Bertoni, Colleen, & Gordon, Mark S. Perspective: Ab initio force field methods derived from quantum mechanics. United States. https://doi.org/10.1063/1.5009551
Xu, Peng, Guidez, Emilie B., Bertoni, Colleen, and Gordon, Mark S. 2018.
"Perspective: Ab initio force field methods derived from quantum mechanics". United States. https://doi.org/10.1063/1.5009551. https://www.osti.gov/servlets/purl/1481785.
@article{osti_1481785,
title = {Perspective: Ab initio force field methods derived from quantum mechanics},
author = {Xu, Peng and Guidez, Emilie B. and Bertoni, Colleen and Gordon, Mark S.},
abstractNote = {It is often desirable to accurately and efficiently model the behavior of large molecular systems in the condensed phase (thousands to tens of thousands of atoms) over long time scales (from nanoseconds to milliseconds). In these cases, ab initio methods are difficult due to the increasing computational cost with the number of electrons. A more computationally attractive alternative is to perform the simulations at the atomic level using a parameterized function to model the electronic energy. Many empirical force fields have been developed for this purpose. However, the functions that are used to model interatomic and intermolecular interactions contain many fitted parameters obtained from selected model systems, and such classical force fields cannot properly simulate important electronic effects. Furthermore, while such force fields are computationally affordable, they are not reliable when applied to systems that differ significantly from those used in their parameterization. They also cannot provide the information necessary to analyze the interactions that occur in the system, making the systematic improvement of the functional forms that are used difficult. Ab initio force field methods aim to combine the merits of both types of methods. The ideal ab initio force fields are built on first principles and require no fitted parameters. Ab initio force field methods surveyed in this perspective are based on fragmentation approaches and intermolecular perturbation theory. This perspective summarizes their theoretical foundation, key components in their formulation, and discusses key aspects of these methods such as accuracy and formal computational cost. The ab initio force fields considered here were developed for different targets, and this perspective also aims to provide a balanced presentation of their strengths and shortcomings. Finally, this perspective suggests some future directions for this actively developing area.},
doi = {10.1063/1.5009551},
url = {https://www.osti.gov/biblio/1481785},
journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 9,
volume = 148,
place = {United States},
year = {Mon Mar 05 00:00:00 EST 2018},
month = {Mon Mar 05 00:00:00 EST 2018}
}
Web of Science
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Water−Benzene Interactions: An Effective Fragment Potential and Correlated Quantum Chemistry Study †
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Cation-ligand interactions: Reproduction of extended basis set Ab initio SCF computations by the SIBFA 2 additive procedure
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Gradients of the polarization energy in the effective fragment potential method
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Accurate First Principles Model Potentials for Intermolecular Interactions
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A new force field for molecular mechanical simulation of nucleic acids and proteins
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Effective Fragment Potential Study of the Interaction of DNA Bases
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GEM*: A Molecular Electronic Density-Based Force Field for Molecular Dynamics Simulations
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The R –7 Dispersion Interaction in the General Effective Fragment Potential Method
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The MM3 force field for amides, polypeptides and proteins
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Damping functions in the effective fragment potential method
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Modeling π–π Interactions with the Effective Fragment Potential Method: The Benzene Dimer and Substituents
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