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Recent Developments in DFTB+, a Software Package for Efficient Atomistic Quantum Mechanical Simulations

Hourahine, B. [Univ. of Strathclyde, Glasgow, Scotland (United Kingdom)] (ORCID:0000000276677101)·Berdakin, M. [National Scientific and Technical Research Council (CONICET) (Argentina); National University of Córdoba (Argentina)] (ORCID:0000000265172765)·Bich, J. A. [Univ. of Bremen (Germany)] (ORCID:0009000260424377)·Bonafé, F. P. [Max Planck Institute for the Structure and Dynamics of Matter (Germany)] (ORCID:0000000220696776)·Camacho, C. [Univ. of Costa Rica, San Pedro (Costa Rica)] (ORCID:0000000256679505)·Cui, Q. [Boston Univ., MA (United States)] (ORCID:0000000162145211)·Deshaye, M. Y. [Western Washington University, Bellingham, WA (United States)]·Díaz Mirón, G. [The Abdus Salam International Centre for Theoretical Physics (Italy)] (ORCID:0000000265561904)·Ehlert, S. [Microsoft Research, AI for Science (Netherlands)] (ORCID:000000017809771X)·Elstner, M. [Karlsruhe Inst. of Technology (KIT) (Germany)] (ORCID:000000023255306X)·Frauenheim, T. [Constructor Univ. (Germany)]·Goldman, N. [Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States); Univ. of California, Davis, CA (United States)] (ORCID:0000000330522128)·González León, R. A. [Univ. of Costa Rica, San Pedro (Costa Rica)] (ORCID:0009000718578272)·van der Heide, T. [Univ. of Bremen (Germany)] (ORCID:000000020304192X)·Irle, S. [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)] (ORCID:0000000349954991)·Kowalczyk, T. [Western Washington University, Bellingham, WA (United States)] (ORCID:000000031806059X)·Kubař, T. [Karlsruhe Inst. of Technology (KIT) (Germany)] (ORCID:0000000224196912)·Lee, I. S. [Institute for Basic Science (IBS), Ulsan (Korea, Republic of)] (ORCID:0000000216315395)·Lien-Medrano, C. R. [Univ. of Bremen (Germany)] (ORCID:0000000176968366)·Maryewski, A. [Karlsruhe Inst. of Technology (KIT) (Germany)] (ORCID:0000000273901075)·Melson, T. [Max Planck Computing and Data Facility (Germany)] (ORCID:0009000455728581)·Min, S. K. [Institute for Basic Science (IBS), Ulsan (Korea, Republic of); Ulsan National Institute of Science and Technology (UNIST), Ulsan (Korea, Republic of)] (ORCID:0000000156363407)·Niehaus, T. [Univ. of Lyon (France); Centre National de la Recherche Scientifique (CNRS) (France)] (ORCID:0000000195767658)·Niklasson, Anders Mauritz N. [Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)] (ORCID:0000000318564982)·Pecchia, A. [Consiglio Nazionale delle Ricerche (CNR), Roma (Italy)]·Reuter, K. [Fritz Haber Institute of the Max Planck Society, Berlin (Germany)] (ORCID:0000000184738659)·Sánchez, C. G. [National University of Cuyo (Argentina)] (ORCID:0000000176161802)·Scheurer, C. [Fritz Haber Institute of the Max Planck Society, Berlin (Germany)] (ORCID:0000000272278672)·Sentef, M. A. [Univ. of Bremen (Germany); Max Planck Institute for the Structure and Dynamics of Matter (Germany)] (ORCID:0000000279460282)·Stishenko, P. V. [Cardiff Univ., Wales (United Kingdom)] (ORCID:0000000346539899)·Vuong, V. Q. [Karlsruhe Inst. of Technology (KIT) (Germany)] (ORCID:0000000185808532)·Aradi, Bálint [Univ. of Bremen (Germany)] (ORCID:000000017182841X)
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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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36 MATERIALS SCIENCE37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS74 ATOMIC AND MOLECULAR PHYSICS75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY97 MATHEMATICS AND COMPUTINGElectronic structureapproximationchemical calculationselectrical energyenergyexcited statesopen source software

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Hourahine, B. [Univ. of Strathclyde, Glasgow, Scotland (United Kingdom)] (ORCID:0000000276677101), Berdakin, M. [National Scientific and Technical Research Council (CONICET) (Argentina); National University of Córdoba (Argentina)] (ORCID:0000000265172765), Bich, J. A. [Univ. of Bremen (Germany)] (ORCID:0009000260424377), Bonafé, F. P. [Max Planck Institute for the Structure and Dynamics of Matter (Germany)] (ORCID:0000000220696776), Camacho, C. [Univ. of Costa Rica, San Pedro (Costa Rica)] (ORCID:0000000256679505), Cui, Q. [Boston Univ., MA (United States)] (ORCID:0000000162145211), Deshaye, M. Y. [Western Washington University, Bellingham, WA (United States)], Díaz Mirón, G. [The Abdus Salam International Centre for Theoretical Physics (Italy)] (ORCID:0000000265561904), Ehlert, S. [Microsoft Research, AI for Science (Netherlands)] (ORCID:000000017809771X), Elstner, M. [Karlsruhe Inst. of Technology (KIT) (Germany)] (ORCID:000000023255306X), Frauenheim, T. [Constructor Univ. (Germany)], Goldman, N. [Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States); Univ. of California, Davis, CA (United States)] (ORCID:0000000330522128), González León, R. A. [Univ. of Costa Rica, San Pedro (Costa Rica)] (ORCID:0009000718578272), van der Heide, T. [Univ. of Bremen (Germany)] (ORCID:000000020304192X), Irle, S. [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)] (ORCID:0000000349954991), Kowalczyk, T. [Western Washington University, Bellingham, WA (United States)] (ORCID:000000031806059X), Kubař, T. [Karlsruhe Inst. of Technology (KIT) (Germany)] (ORCID:0000000224196912), Lee, I. S. [Institute for Basic Science (IBS), Ulsan (Korea, Republic of)] (ORCID:0000000216315395), Lien-Medrano, C. R. [Univ. of Bremen (Germany)] (ORCID:0000000176968366), Maryewski, A. [Karlsruhe Inst. of Technology (KIT) (Germany)] (ORCID:0000000273901075), Melson, T. [Max Planck Computing and Data Facility (Germany)] (ORCID:0009000455728581), Min, S. K. [Institute for Basic Science (IBS), Ulsan (Korea, Republic of); Ulsan National Institute of Science and Technology (UNIST), Ulsan (Korea, Republic of)] (ORCID:0000000156363407), Niehaus, T. [Univ. of Lyon (France); Centre National de la Recherche Scientifique (CNRS) (France)] (ORCID:0000000195767658), Niklasson, Anders Mauritz N. [Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)] (ORCID:0000000318564982), Pecchia, A. [Consiglio Nazionale delle Ricerche (CNR), Roma (Italy)], Reuter, K. [Fritz Haber Institute of the Max Planck Society, Berlin (Germany)] (ORCID:0000000184738659), Sánchez, C. G. [National University of Cuyo (Argentina)] (ORCID:0000000176161802), Scheurer, C. [Fritz Haber Institute of the Max Planck Society, Berlin (Germany)] (ORCID:0000000272278672), Sentef, M. A. [Univ. of Bremen (Germany); Max Planck Institute for the Structure and Dynamics of Matter (Germany)] (ORCID:0000000279460282), Stishenko, P. V. [Cardiff Univ., Wales (United Kingdom)] (ORCID:0000000346539899), Vuong, V. Q. [Karlsruhe Inst. of Technology (KIT) (Germany)] (ORCID:0000000185808532), Aradi, Bálint [Univ. of Bremen (Germany)] (ORCID:000000017182841X). 2025-06-06. Recent Developments in DFTB+, a Software Package for Efficient Atomistic Quantum Mechanical Simulations. https://doi.org/10.1021/acs.jpca.5c01146

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DOE OSTI2026

Cyclic moisture reactivation of calcium sorbents for long duration thermochemical energy storage

The transition to a flexible and reliable energy infrastructure, using electro-thermal energy generation technologies such as geothermal, concentrated solar power, and nuclear, usually demands simultaneous advancement of thermal energy storage (TES) to support on-demand electricity generation and industrial applications while mitigating the inherent intermittency of renewable energy sources and power outages from direct energy generation. Among TES technologies, thermochemical energy storage (TCES) based on calcium looping emerges as a compelling high-power energy storage candidate due to its high reaction enthalpy, compatibility with elevated operating temperatures, and abundance of low-cost materials. However, the long-term durability of calcium-based sorbents for TCES is hindered by surface sintering and particle aggregation, leading to performance degradation over repeated thermal cycles. This study explores a moisture hydration-based strategy to regenerate a degraded calcium sorbent and mitigate performance degradation for long duration TCES. The addition of moisture transforms calcium oxide into calcium hydroxide and produces intercalation water layers, associated with a regenerated surface area and reduced calcium oxide crystallite size. Both these effects are beneficial in restoring the sorbents' reactivity for carbonization. Additionally, an optimized hydration-assisted reactivation protocol balances the recovered energy storage capacity with heating penalty required for moisture removal from hydrated samples, resulting in an enhanced energy storage capacity up to 176% compared to benchmark sorbents that undergo cycling without reactivation after 60 cycles. In conclusion, these results highlight the potential of hydration-assisted reactivation to enhance the long-term performance of TCES, providing an effective pathway to advancing electro-thermal storage technologies.

36 MATERIALS SCIENCE↗