ArticleThe journal of physical chemistry. A2012
Extended polarization in third-order SCC-DFTB from chemical-potential equalization.
Article in The journal of physical chemistry. A, 2012. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 19 papers.
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19 citing papers in PubMed.
- DeePMD-GNN: A DeePMD-kit Plugin for External Graph Neural Network Potentials.Journal of chemical information and modeling · 2025Article
- Multipole Expansion of Atomic Electron Density Fluctuation Interactions in the Density-Functional Tight-Binding Method.Journal of chemical theory and computation · 2023Article
- Reparameterization of the chemical-potential equalization model with DFTB3: A practical balance between accuracy and transferability.The Journal of chemical physics · 2023Article
- Doubly Polarized QM/MM with Machine Learning Chaperone Polarizability.Journal of chemical theory and computation · 2021Article
- Comparative studies of IR spectra of deprotonated serine with classical and thermostated ring polymer molecular dynamics simulations.Structural dynamics (Melville, N.Y.) · 2021Article
- 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
- 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
- Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications.Chemical reviews · 2016Review
- Copper Oxidation/Reduction in Water and Protein: Studies with DFTB3/MM and VALBOND Molecular Dynamics Simulations.The journal of physical chemistry. B · 2016Article
- Charge-dependent many-body exchange and dispersion interactions in combined QM/MM simulations.The Journal of chemical physics · 2015Article
- Quantum effects in cation interactions with first and second coordination shell ligands in metalloproteins.Journal of chemical theory and computation · 2015Article
- DFTB3 Parametrization for Copper: The Importance of Orbital Angular Momentum Dependence of Hubbard Parameters.Journal of chemical theory and computation · 2015Article
- Improving intermolecular interactions in DFTB3 using extended polarization from chemical-potential equalization.The Journal of chemical physics · 2015Article
- Nucleic acid reactivity: challenges for next-generation semiempirical quantum models.Journal of computational chemistry · 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
- Density functional tight binding: values of semi-empirical methods in an ab initio era.Physical chemistry chemical physics : PCCP · 2014Article
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5 authors.
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Abstract
In this work, we augment the approximate density functional method SCC-DFTB (DFTB3) with the chemical-potential equalization (CPE) approach in order to improve the performance for molecular electronic polarizabilities. The CPE method, originally implemented for the NDDO type of methods by Giese and York, has been shown to significantly emend minimal basis methods with respect to the response properties and has been applied to SCC-DFTB recently. CPE allows this inherent limitation of minimal basis methods to be overcome by supplying an additional response density. The systematic underestimation is thereby corrected quantitatively without the need to extend the atomic orbital basis (i.e., without increasing the overall computational cost significantly). The dependency of polarizability as a function of the molecular charge state, especially, was significantly improved from the CPE extension of DFTB3. The empirical parameters introduced by the CPE approach were optimized for 172 organic molecules in order to match the results from density functional theory methods using large basis sets. However, the first-order derivatives of molecular polarizabilities (e.g., required to compute Raman activities) are not improved by the current CPE implementation (i.e., Raman spectra are not improved).
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