ArticleAdvances in physics: X2020
Density-functional tight-binding: basic concepts and applications to molecules and clusters.
Article in Advances in physics: X, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 30 papers.
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Who cites it
30 citing papers in PubMed.
- Efficient Organic Molecular Crystal Structure Prediction Using the Density Functional Tight-Binding Method.ACS physical chemistry Au · 2026Article
- DSKO: Dancing through DFTB Parametrization.Journal of chemical theory and computation · 2026Article
- Internal Benchmarking of Semi-Empirical Methods: Bromine-Containing Crystals as a Sensitive Test Case.Molecules (Basel, Switzerland) · 2026Article
- Extensions to Extended Tight-Binding Methods for Transition-Metal Containing Systems.Journal of computational chemistry · 2026Article
- Assessing the performance of quantum-mechanical descriptors in physicochemical and biological property prediction.Digital discovery · 2026Article
- Analyzing Many-Body Charge Transfer Effects With the Fragment Molecular Orbital Method.Journal of computational chemistry · 2025Article
- Unraveling the Tether: Exploring Representative Protein Linkers and Their Structural and Thermodynamical Properties.The journal of physical chemistry. B · 2025Article
- A HyChem Model of Polyoxymethylene Dimethyl Ether 5 Optimized with a Differential Evolution Algorithm.ACS omega · 2025Article
- Evaluation of Density-Functional Tight-Binding Methods for Simulation of Protic Molecular Ion Pairs.Journal of computational chemistry · 2025Article
- MLTB: Enhancing Transferability and Extensibility of Density Functional Tight-Binding Theory with Many-body Interaction Corrections.Journal of chemical theory and computation · 2025Article
- End-Point Affinity Estimation of Galectin Ligands by Classical and Semiempirical Quantum Mechanical Potentials.Journal of chemical information and modeling · 2025Article
- Damage Mechanisms in Polyalkenes Irradiated with Ultrashort XUV/X-Ray Laser Pulses.The journal of physical chemistry. B · 2024Article
- Kekulé Counts, Clar Numbers, and ZZ Polynomials for All Isomers of (5,6)-Fullerenes CMolecules (Basel, Switzerland) · 2024Article
- Addressing electronic and dynamical evolution of molecules and molecular clusters: DFTB simulations of energy relaxation in polycyclic aromatic hydrocarbons.Physical chemistry chemical physics : PCCP · 2024Review
- Deep learning workflow for the inverse design of molecules with specific optoelectronic properties.Scientific reports · 2023Article
- Multipole Expansion of Atomic Electron Density Fluctuation Interactions in the Density-Functional Tight-Binding Method.Journal of chemical theory and computation · 2023Article
- Article
- Two excited-state datasets for quantum chemical UV-vis spectra of organic molecules.Scientific data · 2023Article
- Low-Energy Transformation Pathways between Naphthalene Isomers.Molecules (Basel, Switzerland) · 2023Article
- Reparameterization of the chemical-potential equalization model with DFTB3: A practical balance between accuracy and transferability.The Journal of chemical physics · 2023Article
Corrections and comments
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Authors and funding
8 authors.
Funding
Abstract
The scope of this article is to present an overview of the Density Functional based Tight Binding (DFTB) method and its applications. The paper introduces the basics of DFTB and its standard formulation up to second order. It also addresses methodological developments such as third order expansion, inclusion of non-covalent interactions, schemes to solve the self-interaction error, implementation of long-range short-range separation, treatment of excited states
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.