Bálint Aradi

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Thomas FrauenheimProfessor für Computational Materials ScienceDirección de correo verificada de bccms.uni-bremen.de
Peter DeakProfessor of Physics, University of BremenDirección de correo verificada de uni-bremen.de
Gali ÁdámWigner Research Centre for Physics, Hungarian Academy of SciencesDirección de correo verificada de wigner.mta.hu
Ben HourahineSenior Lecturer in photonic materials, University of StrathclydeDirección de correo verificada de strath.ac.uk
Thomas NiehausInstitut Lumière Matière, Université Claude Bernard Lyon 1Dirección de correo verificada de univ-lyon1.fr
Nguyen Tien Sonprofessor i semiconductor physics, Linköping UniversityDirección de correo verificada de ifm.liu.se
Michael LorkePostDoc, University of Duisburg-EssenDirección de correo verificada de uni-bremen.de
Huynh Anh HuyDepartment of Physics, School of Education, Can Tho UniversityDirección de correo verificada de ctu.edu.vn
Ney Henrique MoreiraProf. Dr. rer Nat.Dirección de correo verificada de hm.edu
Riccardo RuraliDirección de correo verificada de icmab.es
Franco P. BonaféMax Planck Institute for the Structure and Dynamics of MatterDirección de correo verificada de mpsd.mpg.de
Stephan IrleOak Ridge National LaboratoryDirección de correo verificada de ornl.gov
Gabriele PenazziR&D EngineerDirección de correo verificada de synopsys.com
Stanislav MarkovThe University of Hong KongDirección de correo verificada de stanmarkov.com
Adriel Dominguez GarciaUniversity of BremenDirección de correo verificada de bccms.uni-bremen.de
Zoltán BodrogHAS Wigner Research Centre for PhysicsDirección de correo verificada de wigner.mta.hu
ChiYung YamUniversity of Electronic Science and Technology of ChinaDirección de correo verificada de uestc.edu.cn
Alessandro PecchiaCNR-ISMNDirección de correo verificada de ismn.cnr.it
Simone SannaProfessor für Theoretische Physik, Justus-Liebig-Universität GießenDirección de correo verificada de theo.physik.uni-giessen.de
Andreia Luisa da RosaProfessor de Física, Universidade Federal de GoiasDirección de correo verificada de ufg.br

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Bálint Aradi

Senior Researcher, BCCMS, University of Bremen

Dirección de correo verificada de uni-bremen.de - Página principal

atomistic simulations DFT DFTB electronic structure


Título Ordenar por citas Ordenar por año Ordenar por título	Citado por Citado por	Año
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	1920	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	878	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	391	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	279	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	279	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	220	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	211	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	169	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	156	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	143	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	121	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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