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Scopus Author ID: 6603350260

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Germany

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Employment (4)

University of Bremen: Bremen, DE

2009 to present | Senior scientist (Bremen Center of Computational Materials Science)
Employment
Source: Self-asserted source
Bálint Aradi

University of Bremen: Bremen, DE

2006 to 2009 | Post-doc (Bremen Center for Computational Materials Science)
Employment
Source: Self-asserted source
Bálint Aradi

University of Paderborn: Paderborn, Nordrhein-Westfalen, DE

2003 to 2006 | Post-doc (Theoretical Physics)
Employment
Source: Self-asserted source
Bálint Aradi

Budapesti Műszaki és Gazdaságtudományi Egyetem: Budapest, HU

1999 to 2003 | PhD student (Atomfizika Tanszék)
Employment
Source: Self-asserted source
Bálint Aradi

Works (50 of 96)

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Page 1 of 2

Non-adiabatic Couplings in Surface Hopping with Tight Binding Density Functional Theory: The Case of Molecular Motors

Journal of Chemical Theory and Computation
2024-12-10 | Journal article
DOI: 10.1021/acs.jctc.4c01263
Contributors: Gonzalo Díaz Mirón; Carlos R. Lien-Medrano; Debarshi Banerjee; Marta Monti; Bálint Aradi; Michael A. Sentef; Thomas A. Niehaus; Ali Hassanali
Source: check_circle
Crossref

Amber free energy tools: Interoperable software for free energy simulations using generalized quantum mechanical/molecular mechanical and machine learning potentials

The Journal of Chemical Physics
2024-06-14 | Journal article
DOI: 10.1063/5.0211276
Contributors: Yujun Tao; Timothy J. Giese; Şölen Ekesan; Jinzhe Zeng; Bálint Aradi; Ben Hourahine; Hasan Metin Aktulga; Andreas W. Götz; Kenneth M. Merz, Jr.; Darrin M. York
Source: check_circle
Crossref

Phonon-induced band gap renormalization by dielectric dependent global hybrid density functional tight binding

Physical Review B
2024-06-03 | Journal article
DOI: 10.1103/PhysRevB.109.245103
Contributors: Tammo van der Heide; Ben Hourahine; Bálint Aradi; Thomas Frauenheim; Thomas A. Niehaus
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Crossref

Multipole Expansion of Atomic Electron Density Fluctuation Interactions in the Density-Functional Tight-Binding Method

Journal of Chemical Theory and Computation
2023-11-14 | Journal article
DOI: 10.1021/acs.jctc.3c00778
Contributors: Van-Quan Vuong; Bálint Aradi; Anders M. N. Niklasson; Qiang Cui; Stephan Irle
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Crossref

libMBD: A general-purpose package for scalable quantum many-body dispersion calculations

The Journal of Chemical Physics
2023-11-07 | Journal article
DOI: 10.1063/5.0170972
Contributors: Jan Hermann; Martin Stöhr; Szabolcs Góger; Shayantan Chaudhuri; Bálint Aradi; Reinhard J. Maurer; Alexandre Tkatchenko
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Crossref

Why DFT‐Based Tight Binding Gives a Better Representation of the Potential at Metal‐Solution Interfaces than DFT Does

ChemElectroChem
2023-10-16 | Journal article
DOI: 10.1002/celc.202300230
Contributors: Paola Quaino; José Luis Nuñez; Bálint Aradi; Tammo van der Heide; Elizabeth Santos; Wolfgang Schmickler
Source: check_circle
Crossref

Effect of Orientational Isomerism in Neutral Water Hexamers on Their Thermodynamic Properties and Concentrations in the Gas Phase

Journal of Cluster Science
2023-07 | Journal article
DOI: 10.1007/s10876-022-02365-9
Contributors: Ekaterina A. Shirokova; Alexey G. Razuvaev; Alexey V. Mayorov; Bálint Aradi; Thomas Frauenheim; Stanislav K. Ignatov
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Crossref

Machine Learning Enhanced DFTB Method for Periodic Systems: Learning from Electronic Density of States

Journal of Chemical Theory and Computation
2023-07-11 | Journal article
DOI: 10.1021/acs.jctc.3c00152
Contributors: Wenbo Sun; Guozheng Fan; Tammo van der Heide; Adam McSloy; Thomas Frauenheim; Bálint Aradi
Source: check_circle
Crossref

Hybrid functionals for periodic systems in the density functional tight-binding method

Physical Review Materials
2023-06-06 | Journal article
DOI: 10.1103/PhysRevMaterials.7.063802
Contributors: Tammo van der Heide; Bálint Aradi; Ben Hourahine; Thomas Frauenheim; Thomas A. Niehaus
Source: check_circle
Crossref

Accelerating the density-functional tight-binding method using graphical processing units

The Journal of Chemical Physics
2023-02-28 | Journal article
DOI: 10.1063/5.0130797
Contributors: Van-Quan Vuong; Caterina Cevallos; Ben Hourahine; Bálint Aradi; Jacek Jakowski; Stephan Irle; Cristopher Camacho
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Crossref

TBMaLT, a flexible toolkit for combining tight-binding and machine learning

The Journal of Chemical Physics
2023-01-21 | Journal article
DOI: 10.1063/5.0132892
Contributors: A. McSloy; G. Fan; W. Sun; C. Hölzer; M. Friede; S. Ehlert; N.-E. Schütte; S. Grimme; T. Frauenheim; B. Aradi
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Crossref

DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science

Physical Chemistry Chemical Physics
2022 | Journal article
DOI: 10.1039/D2CP02827A
Contributors: Andrew M. Teale; Trygve Helgaker; Andreas Savin; Carlo Adamo; Bálint Aradi; Alexei V. Arbuznikov; Paul W. Ayers; Evert Jan Baerends; Vincenzo Barone; Patrizia Calaminici et al.
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Crossref

Dynamical evolution of the Schottky barrier as a determinant contribution to electron–hole pair stabilization and photocatalysis of plasmon-induced hot carriers

Nanoscale
2022 | Journal article
DOI: 10.1039/D1NR04699C
Contributors: Matias Berdakin; German Soldano; Franco P. Bonafé; Varlamova Liubov; Bálint Aradi; Thomas Frauenheim; Cristián G. Sánchez
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Crossref

Obtaining Electronic Properties of Molecules through Combining Density Functional Tight Binding with Machine Learning

The Journal of Physical Chemistry Letters
2022-11-03 | Journal article
DOI: 10.1021/acs.jpclett.2c02586
Contributors: Guozheng Fan; Adam McSloy; Bálint Aradi; Chi-Yung Yam; Thomas Frauenheim
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Crossref

Erratum: “DFTB+, a software package for efficient approximate density functional theory based atomistic simulations” [J. Chem. Phys. 152, 124101 (2020)]

The Journal of Chemical Physics
2022-07-21 | Journal article
DOI: 10.1063/5.0103026
Contributors: B. Hourahine; B. Aradi; V. Blum; F. Bonafé; A. Buccheri; C. Camacho; C. Cevallos; M. Y. Deshaye; T. Dumitrică; A. Dominguez et al.
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Crossref

The State of Fortran

Computing in Science & Engineering
2022-03-01 | Journal article
DOI: 10.1109/MCSE.2022.3159862
Contributors: Laurence J. Kedward; Balint Aradi; Ondrej Certik; Milan Curcic; Sebastian Ehlert; Philipp Engel; Rohit Goswami; Michael Hirsch; Asdrubal Lozada-Blanco; Vincent Magnin et al.
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Crossref

Using DFTB to Model Photocatalytic Anatase–Rutile TiO2 Nanocrystalline Interfaces and Their Band Alignment

Journal of Chemical Theory and Computation
2021-08-10 | Journal article
DOI: 10.1021/acs.jctc.1c00399
Contributors: Verena Kristin Gupta; Bálint Aradi; Kyoung Kweon; Nathan Keilbart; Nir Goldman; Thomas Frauenheim; Jolla Kullgren
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Crossref

Identification of the Nitrogen Interstitial as Origin of the 3.1 eV Photoluminescence Band in Hexagonal Boron Nitride

physica status solidi (b)
2021-07 | Journal article
DOI: 10.1002/pssb.202100031
Contributors: Elham Khorasani; Thomas Frauenheim; Bálint Aradi; Peter Deák
Source: check_circle
Crossref

Semi-Automated Creation of Density Functional Tight Binding Models through Leveraging Chebyshev Polynomial-Based Force Fields

Journal of Chemical Theory and Computation
2021-07-13 | Journal article
DOI: 10.1021/acs.jctc.1c00172
Contributors: Nir Goldman; Kyoung E. Kweon; Babak Sadigh; Tae Wook Heo; Rebecca K. Lindsey; C. Huy Pham; Laurence E. Fried; Bálint Aradi; Kiel Holliday; Jason R. Jeffries et al.
Source: check_circle
Crossref

Water Reactions on Reconstructed Rutile TiO2: A Density Functional Theory/Density Functional Tight Binding Approach

The Journal of Physical Chemistry C
2021-06-24 | Journal article
DOI: 10.1021/acs.jpcc.1c00871
Contributors: Filippo Balzaretti; Verena Gupta; Lucio Colombi Ciacchi; Bálint Aradi; Thomas Frauenheim; Susan Köppen
Source: check_circle
Crossref

Self-Consistent Potential Correction for Charged Periodic Systems

Physical Review Letters
2021-02-19 | Journal article
DOI: 10.1103/PhysRevLett.126.076401
Contributors: Mauricio Chagas da Silva; Michael Lorke; Bálint Aradi; Meisam Farzalipour Tabriz; Thomas Frauenheim; Angel Rubio; Dario Rocca; Peter Deák
Source: check_circle
Crossref

Density-functional tight-binding for phosphine-stabilized nanoscale gold clusters

Chemical Science
2020 | Journal article
DOI: 10.1039/D0SC04514D
Contributors: Van Quan Vuong; Jenica Marie L. Madridejos; Bálint Aradi; Bobby G. Sumpter; Gregory F. Metha; Stephan Irle
Source: check_circle
Crossref

DFTB+, a software package for efficient approximate density functional theory based atomistic simulations

The Journal of Chemical Physics
2020-03-31 | Journal article
DOI: 10.1063/1.5143190
Contributors: B. Hourahine; B. Aradi; V. Blum; F. Bonafé; A. Buccheri; C. Camacho; C. Cevallos; M. Y. Deshaye; T. Dumitrică; A. Dominguez et al.
Source: check_circle
Crossref

Carbon in GaN: Calculations with an optimized hybrid functional

Physical Review B
2019 | Journal article
Source: Self-asserted source
Bálint Aradi

Defect calculations with hybrid functionals in layered compounds and in slab models

Physical Review B
2019 | Journal article
Source: Self-asserted source
Bálint Aradi

Optimized hybrid functionals for defect calculations in semiconductors

Journal of Applied Physics
2019 | Journal article
Source: Self-asserted source
Bálint Aradi

Simulation of Impulsive Vibrational Spectroscopy

The Journal of Physical Chemistry A
2019 | Journal article
Source: Self-asserted source
Bálint Aradi

SLABCC: Total energy correction code for charged periodic slab models

Computer Physics Communications
2019 | Journal article
Source: Self-asserted source
Bálint Aradi

Towards a simplified description of thermoelectric materials: accuracy of approximate density functional theory for phonon dispersions

Journal of Physics: Condensed Matter
2019 | Journal article
Source: Self-asserted source
Bálint Aradi

Density functional tight binding-based free energy simulations in the DFTB+ program

Journal of computational chemistry
2018 | Journal article
Source: Self-asserted source
Bálint Aradi

Development of a Multicenter Density Functional Tight Binding Model for Plutonium Surface Hydriding

Journal of chemical theory and computation
2018 | Journal article
Source: Self-asserted source
Bálint Aradi

Efficient automatized density-functional tight-binding parameterizations: Application to group IV elements

Journal of Chemical Theory and Computation
2018 | Journal article
Source: Self-asserted source
Bálint Aradi

Fully Atomistic Real-Time Simulations of Transient Absorption Spectroscopy

The journal of physical chemistry letters
2018 | Journal article
Source: Self-asserted source
Bálint Aradi

The basic matrix library (BML) for quantum chemistry

The Journal of Supercomputing
2018 | Journal article
Source: Self-asserted source
Bálint Aradi

Choosing the correct hybrid for defect calculations: A case study on intrinsic carrier trapping in $β$-Ga$_2$O$_3$

Physical Review B
2017 | Journal article
Source: Self-asserted source
Bálint Aradi

Plasmon-driven sub-picosecond breathing of metal nanoparticles

Nanoscale
2017 | Journal article
Source: Self-asserted source
Bálint Aradi

Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) Parameters for Ceria in 0D to 3D

The Journal of Physical Chemistry C
2017 | Journal article
Source: Self-asserted source
Bálint Aradi

Time-dependent extension of the long-range corrected density functional based tight-binding method

Journal of Chemical Theory and Computation
2017 | Journal article
Source: Self-asserted source
Bálint Aradi

Automatized Parameterization of the Density-functional Tight-binding Method. II. Two-center Integrals

Journal of the Chinese Chemical Society
2016 | Journal article
Source: Self-asserted source
Bálint Aradi

bml: Releasing v0. 1.3

2016 | Journal article
Source: Self-asserted source
Bálint Aradi

Nonadiabatic Molecular Dynamics for Thousand Atom Systems: A Tight-Binding Approach toward PYXAID

Journal of Chemical Theory and Computation
2016 | Journal article
Source: Self-asserted source
Bálint Aradi

Water splitting and the band edge positions of TiO$_2$

Electrochimica Acta
2016 | Journal article
Source: Self-asserted source
Bálint Aradi

Extended Lagrangian Density Functional Tight-Binding Molecular Dynamics for Molecules and Solids

Journal of Chemical Theory and Computation
2015 | Journal article
Source: Self-asserted source
Bálint Aradi

Implementation and benchmark of a long-range corrected functional in the density functional based tight-binding method

The Journal of chemical physics
2015 | Journal article
Source: Self-asserted source
Bálint Aradi

Oxygen deficiency in TiO$_2$: Similarities and differences between the Ti self-interstitial and the O vacancy in bulk rutile and anatase

Physical Review B
2015 | Journal article
Source: Self-asserted source
Bálint Aradi

Permittivity of oxidized ultra-thin silicon films from atomistic simulations

IEEE Electron Device Letters
2015 | Journal article
Source: Self-asserted source
Bálint Aradi

Resolving the Controversy about the Band Alignment between Rutile and Anatase: The Role of OH--/H+ Adsorption

The Journal of Physical Chemistry C
2015 | Journal article
Source: Self-asserted source
Bálint Aradi

SCC-DFTB parameters for simulating hybrid gold-thiolates compounds

Journal of computational chemistry
2015 | Journal article
Source: Self-asserted source
Bálint Aradi

Charge-doping-induced phase transitions in hydrogenated and fluorinated graphene

Physical Review B
2014 | Journal article
Source: Self-asserted source
Bálint Aradi

Formation of NV centers in diamond: A theoretical study based on calculated transitions and migration of nitrogen and vacancy related defects

Physical Review B
2014 | Journal article
Source: Self-asserted source
Bálint Aradi
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