Bálint Aradi

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Thomas FrauenheimProfessor für Computational Materials ScienceE-mail confirmado em bccms.uni-bremen.de
Peter DeakProfessor of Physics, University of BremenE-mail confirmado em uni-bremen.de
Gali ÁdámWigner Research Centre for Physics, Hungarian Academy of SciencesE-mail confirmado em wigner.mta.hu
Ben HourahineSenior Lecturer in photonic materials, University of StrathclydeE-mail confirmado em strath.ac.uk
Thomas NiehausInstitut Lumière Matière, Université Claude Bernard Lyon 1E-mail confirmado em univ-lyon1.fr
Nguyen Tien Sonprofessor i semiconductor physics, Linköping UniversityE-mail confirmado em ifm.liu.se
Michael LorkePostDoc, University of Duisburg-EssenE-mail confirmado em uni-bremen.de
Huynh Anh HuyDepartment of Physics, School of Education, Can Tho UniversityE-mail confirmado em ctu.edu.vn
Ney Henrique MoreiraProf. Dr. rer Nat.E-mail confirmado em hm.edu
Riccardo RuraliE-mail confirmado em icmab.es
Franco P. BonaféMax Planck Institute for the Structure and Dynamics of MatterE-mail confirmado em mpsd.mpg.de
Stephan IrleOak Ridge National LaboratoryE-mail confirmado em ornl.gov
Gabriele PenazziR&D EngineerE-mail confirmado em synopsys.com
Stanislav MarkovThe University of Hong KongE-mail confirmado em stanmarkov.com
Adriel Dominguez GarciaUniversity of BremenE-mail confirmado em bccms.uni-bremen.de
Zoltán BodrogHAS Wigner Research Centre for PhysicsE-mail confirmado em wigner.mta.hu
ChiYung YamUniversity of Electronic Science and Technology of ChinaE-mail confirmado em uestc.edu.cn
Alessandro PecchiaCNR-ISMNE-mail confirmado em ismn.cnr.it
Simone SannaProfessor für Theoretische Physik, Justus-Liebig-Universität GießenE-mail confirmado em theo.physik.uni-giessen.de
Andreia Luisa da RosaProfessor de Física, Universidade Federal de GoiasE-mail confirmado em ufg.br

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Bálint Aradi

Senior Researcher, BCCMS, University of Bremen

E-mail confirmado em uni-bremen.de - Página inicial

atomistic simulations DFT DFTB electronic structure


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DFTB+, a sparse matrix-based implementation of the DFTB method B Aradi, B Hourahine, T Frauenheim The Journal of Physical Chemistry A 111 (26), 5678-5684, 2007	1915	2007
DFTB+, a software package for efficient approximate density functional theory based atomistic simulations B Hourahine, B Aradi, V Blum, F Bonafé, A Buccheri, C Camacho, ... The Journal of Chemical Physics 152 (12), 124101, 2020	872	2020
Accurate defect levels obtained from the HSE06 range-separated hybrid functional P Deák, B Aradi, T Frauenheim, E Janzén, A Gali Physical Review B—Condensed Matter and Materials Physics 81 (15), 153203, 2010	389	2010
Formation of NV centers in diamond: A theoretical study based on calculated transitions and migration of nitrogen and vacancy related defects P Deák, B Aradi, M Kaviani, T Frauenheim, A Gali Physical Review B 89 (7), 075203, 2014	278	2014
Formation of NV centers in diamond: A theoretical study based on calculated transitions and migration of nitrogen and vacancy related defects P Deák, B Aradi, M Kaviani, T Frauenheim, A Gali Physical Review B 89 (7), 075203, 2014	278	2014
Choosing the correct hybrid for defect calculations: A case study on intrinsic carrier trapping in P Deák, Q Duy Ho, F Seemann, B Aradi, M Lorke, T Frauenheim Physical Review B 95 (7), 075208, 2017	245	2017
Polaronic effects in TiO calculated by the HSE06 hybrid functional: Dopant passivation by carrier self-trapping P Deák, B Aradi, T Frauenheim Physical Review B—Condensed Matter and Materials Physics 83 (15), 155207, 2011	218	2011
Quantitative theory of the oxygen vacancy and carrier self-trapping in bulk TiO P Deák, B Aradi, T Frauenheim Physical Review B—Condensed Matter and Materials Physics 86 (19), 195206, 2012	216	2012
An Improved Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) Set of Parameters for Simulation of Bulk and Molecular Systems Involving Titanium G Dolgonos, B Aradi, NH Moreira, T Frauenheim Journal of Chemical Theory and Computation 6 (1), 266-278, 2009	215	2009
Band lineup and charge carrier separation in mixed rutile-anatase systems P Deák, B Aradi, T Frauenheim The Journal of Physical Chemistry C 115 (8), 3443-3446, 2011	210	2011
Proper surface termination for luminescent near-surface NV centers in diamond M Kaviani, P Deák, B Aradi, T Frauenheim, JP Chou, A Gali Nano letters 14 (8), 4772-4777, 2014	168	2014
DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science AM Teale, T Helgaker, A Savin, C Adamo, B Aradi, AV Arbuznikov, ... Physical Chemistry Chemical Physics 24 (47), 28700-28781, 2022	153	2022
Toward an accurate density-functional tight-binding description of zinc-containing compounds NH Moreira, G Dolgonos, B Aradi, AL da Rosa, T Frauenheim Journal of Chemical Theory and Computation 5 (3), 605-614, 2009	142	2009
Ab initio density-functional supercell calculations of hydrogen defects in cubic SiC B Aradi, A Gali, P Deák, JE Lowther, NT Son, E Janzén, WJ Choyke Physical Review B 63 (24), 245202, 2001	126	2001
Nonadiabatic Molecular Dynamics for Thousand Atom Systems: A Tight-Binding Approach toward PYXAID S Pal, DJ Trivedi, AV Akimov, B Aradi, T Frauenheim, OV Prezhdo Journal of chemical theory and computation 12 (4), 1436-1448, 2016	120	2016
SCC‐DFTB parameters for simulating hybrid gold‐thiolates compounds A Fihey, C Hettich, J Touzeau, F Maurel, A Perrier, C Köhler, B Aradi, ... Journal of computational chemistry 36 (27), 2075-2087, 2015	109	2015
Time-dependent extension of the long-range corrected density functional based tight-binding method JJ Kranz, M Elstner, B Aradi, T Frauenheim, V Lutsker, AD Garcia, ... Journal of Chemical Theory and Computation 13 (4), 1737-1747, 2017	91	2017
Implementation and benchmark of a long-range corrected functional in the density functional based tight-binding method V Lutsker, B Aradi, TA Niehaus The Journal of chemical physics 143 (18), 184107, 2015	88	2015
The self-consistent charge density functional tight binding method applied to liquid water and the hydrated excess proton: benchmark simulations CM Maupin, B Aradi, GA Voth The Journal of Physical Chemistry B 114 (20), 6922-6931, 2010	87	2010
Water splitting and the band edge positions of TiO2 P Deák, J Kullgren, B Aradi, T Frauenheim, L Kavan Electrochimica Acta 199, 27-34, 2016	81	2016

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