ArticleTheoretical chemistry accounts2012
Density-functional expansion methods: Grand challenges.
Article in Theoretical chemistry accounts, 2012. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 16 papers.
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Who cites it
16 citing papers in PubMed.
- DeePMD-GNN: A DeePMD-kit Plugin for External Graph Neural Network Potentials.Journal of chemical information and modeling · 2025Article
- Modern semiempirical electronic structure methods and machine learning potentials for drug discovery: Conformers, tautomers, and protonation states.The Journal of chemical physics · 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
- Development of Range-Corrected Deep Learning Potentials for Fast, Accurate Quantum Mechanical/Molecular Mechanical Simulations of Chemical Reactions in Solution.Journal of chemical theory and computation · 2021Article
- 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
- 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
- Improving intermolecular interactions in DFTB3 using extended polarization from chemical-potential equalization.The Journal of chemical physics · 2015Article
- Parameterization of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological Applications.Journal of chemical theory and computation · 2014Article
- Quantum mechanical study of solvent effects in a prototype SN2 reaction in solution: Cl- attack on CH3Cl.The Journal of chemical physics · 2014Article
- A variational linear-scaling framework to build practical, efficient next-generation orbital-based quantum force fields.Journal of chemical theory and computation · 2013Article
- Molecular simulations of RNA 2'-O-transesterification reaction models in solution.The journal of physical chemistry. B · 2013Article
- Extended polarization in third-order SCC-DFTB from chemical-potential equalization.The journal of physical chemistry. A · 2012Article
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2 authors.
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Abstract
We discuss the source of errors in semiempirical density functional expansion (VE) methods. In particular, we show that VE methods are capable of well-reproducing their standard Kohn-Sham density functional method counterparts, but suffer from large errors upon using one or more of these approximations: the limited size of the atomic orbital basis, the Slater monopole auxiliary basis description of the response density, and the one- and two-body treatment of the core-Hamiltonian matrix elements. In the process of discussing these approximations and highlighting their symptoms, we introduce a new model that supplements the second-order density-functional tight-binding model with a self-consistent charge-dependent chemical potential equalization correction; we review our recently reported method for generalizing the auxiliary basis description of the atomic orbital response density; and we decompose the first-order potential into a summation of additive atomic components and many-body corrections, and from this examination, we provide new insights and preliminary results that motivate and inspire new approximate treatments of the core-Hamiltonian.
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