ArticleThe journal of physical chemistry. A2025
Recent Developments in DFTB+, a Software Package for Efficient Atomistic Quantum Mechanical Simulations.
Article in The journal of physical chemistry. A, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 10 papers.
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10 citing papers in PubMed.
- Computational Design of Three-Dimensional Nitrogenated Holey Graphene Structures with Phase-Dependent Optoelectronic Properties.ACS omega · 2026Article
- Isodesmic Supramolecular Assembly of Phenylethynylene Bis-Urea Macrocycles.Chemistry (Weinheim an der Bergstrasse, Germany) · 2026Article
- Determination of Density Functional Tight Binding Models for Cerium-Containing Materials.Journal of chemical theory and computation · 2026Article
- GFN1-xTB-Assisted Machine Learning for Electronic Structure Screening of Metal-Organic Frameworks.Journal of chemical theory and computation · 2026Article
- How Long Is Long Enough? Extrapolation of Machine-Learning Interatomic Potentials for Oligomeric and Polymeric Systems.Journal of chemical theory and computation · 2026Article
- Article
- Internal Benchmarking of Semi-Empirical Methods: Bromine-Containing Crystals as a Sensitive Test Case.Molecules (Basel, Switzerland) · 2026Article
- ASH: A Multi-Scale, Multi-Theory Modeling Program.Journal of computational chemistry · 2026Article
- Making PLUMED Fly: A Tutorial on Optimizing Performance.The journal of physical chemistry. B · 2026Article
- Density-functional tight binding meets Maxwell: unraveling the mysteries of (strong) light-matter coupling efficiently.Nanophotonics (Berlin, Germany) · 2025Article
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Authors and funding
32 authors.
Funding
Abstract
DFTB+ is a flexible, open-source software package developed by its community, designed for fast and efficient atomistic quantum mechanical simulations. It employs various methods that approximate density functional theory (DFT), such as density functional-based tight binding (DFTB) and the extended tight binding (xTB) approach allowing simulations of large systems over extended time scales with reasonable accuracy, while being significantly faster than traditional ab initio methods. In recent years, several new extensions of the DFTB method have been developed and implemented in the DFTB+ program package in order to improve the accuracy and generality of the available simulation results. In this paper, we review those enhancements, show several use case examples and discuss the strengths and limitations of its features.
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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.