ArticleJournal of chemical theory and computation2013
A variational linear-scaling framework to build practical, efficient next-generation orbital-based quantum force fields.
Article in Journal of chemical theory and computation, 2013. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 23 papers.
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Who cites it
23 citing papers in PubMed.
- Multipole Expansion of Atomic Electron Density Fluctuation Interactions in the Density-Functional Tight-Binding Method.Journal of chemical theory and computation · 2023Article
- Multi-level free energy simulation with a staged transformation approach.The Journal of chemical physics · 2020Article
- Density-functional tight-binding: basic concepts and applications to molecules and clusters.Advances in physics: X · 2020Article
- Ewald-based methods for Gaussian integral evaluation: application to a new parameterization of GEM.Journal of molecular modeling · 2019Article
- Analysis of Density Functional Tight Binding with Natural Bonding Orbitals.The journal of physical chemistry. A · 2019Article
- Intermolecular interactions in the condensed phase: Evaluation of semi-empirical quantum mechanical methods.The Journal of chemical physics · 2017Article
- Quantum mechanical force fields for condensed phase molecular simulations.Journal of physics. Condensed matter : an Institute of Physics journal · 2017Article
- Perspective: Quantum mechanical methods in biochemistry and biophysics.The Journal of chemical physics · 2016Article
- Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications.Chemical reviews · 2016Review
- Scalable improvement of SPME multipolar electrostatics in anisotropic polarizable molecular mechanics using a general short-range penetration correction up to quadrupoles.Journal of computational chemistry · 2016Article
- Nucleic acid reactivity: challenges for next-generation semiempirical quantum models.Journal of computational chemistry · 2015Article
- Multipolar Ewald methods, 1: theory, accuracy, and performance.Journal of chemical theory and computation · 2015Article
- Multipolar Ewald methods, 2: applications using a quantum mechanical force field.Journal of chemical theory and computation · 2015Article
- Molecular simulation of water and hydration effects in different environments: challenges and developments for DFTB based models.The journal of physical chemistry. B · 2014Article
- Explicit polarization: a quantum mechanical framework for developing next generation force fields.Accounts of chemical research · 2014Article
- Recent advances toward a general purpose linear-scaling quantum force field.Accounts of chemical research · 2014Article
- Altered (transition) states: mechanisms of solution and enzyme catalyzed RNA 2'-O-transphosphorylation.Current opinion in chemical biology · 2014Review
- Density functional tight binding: values of semi-empirical methods in an ab initio era.Physical chemistry chemical physics : PCCP · 2014Article
- Improved parameterization of interatomic potentials for rare gas dimers with density-based energy decomposition analysis.The Journal of chemical physics · 2014Article
- GEM*: A Molecular Electronic Density-Based Force Field for Molecular Dynamics Simulations.Journal of chemical theory and computation · 2014Article
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11 authors.
Funding
Abstract
We introduce a new hybrid molecular orbital/density-functional modified divide-and-conquer (mDC) approach that allows the linear-scaling calculation of very large quantum systems. The method provides a powerful framework from which linear-scaling force fields for molecular simulations can be developed. The method is variational in the energy, and has simple, analytic gradients and essentially no break-even point with respect to the corresponding full electronic structure calculation. Furthermore, the new approach allows intermolecular forces to be properly balanced such that non-bonded interactions can be treated, in some cases, to much higher accuracy than the full calculation. The approach is illustrated using the second-order self-consistent charge density-functional tight-binding model (DFTB2). Using this model as a base Hamiltonian, the new mDC approach is applied to a series of water systems, where results show that geometries and interaction energies between water molecules are greatly improved relative to full DFTB2. In order to achieve substantial improvement in the accuracy of intermolecular binding energies and hydrogen bonded cluster geometries, it was necessary to extend the DFTB2 model to higher-order atom-centered multipoles for the second-order self-consistent intermolecular electrostatic term. Using generalized, linear-scaling electrostatic methods, timings demonstrate that the method is able to calculate a water system of 3000 atoms in less than half of a second, and systems of up to one million atoms in only a few minutes using a conventional desktop workstation.
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