Bálint Aradi
Bálint Aradi
Senior Researcher, BCCMS, University of Bremen
uni-bremen.de의 이메일 확인됨 - 홈페이지
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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
16262007
Accurate defect levels obtained from the HSE06 range-separated hybrid functional
P Deák, B Aradi, T Frauenheim, E Janzén, A Gali
Physical Review B 81 (15), 153203, 2010
2692010
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
1942020
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
1842014
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
1842014
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
1782009
Polaronic effects in TiO 2 calculated by the HSE06 hybrid functional: Dopant passivation by carrier self-trapping
P Deák, B Aradi, T Frauenheim
Physical Review B 83 (15), 155207, 2011
1742011
Quantitative theory of the oxygen vacancy and carrier self-trapping in bulk TiO 2
P Deák, B Aradi, T Frauenheim
Physical Review B 86 (19), 195206, 2012
1732012
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
1712011
Choosing the correct hybrid for defect calculations: A case study on intrinsic carrier trapping in
P Deák, QD Ho, F Seemann, B Aradi, M Lorke, T Frauenheim
Physical Review B 95 (7), 075208, 2017
1512017
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
1232001
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
1212009
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
1162014
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
882016
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
802010
Theoretical study of the chemical gap tuning in silicon nanowires
B Aradi, LE Ramos, P Deák, T Köhler, F Bechstedt, RQ Zhang, ...
Physical Review B 76 (3), 035305, 2007
712007
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
652015
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
642015
Extensions of the time-dependent density functional based tight-binding approach
A Domínguez, B Aradi, T Frauenheim, V Lutsker, TA Niehaus
Journal of Chemical Theory and Computation 9 (11), 4901-4914, 2013
612013
Oxygen deficiency in Ti O 2: Similarities and differences between the Ti self-interstitial and the O vacancy in bulk rutile and anatase
P Deák, B Aradi, T Frauenheim
Physical Review B 92 (4), 045204, 2015
602015
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