B. Aradi

发表

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

B. Sumpter, S. Irle, V. Vuong, 2020, Chemical science.

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

K. Morokuma, S. Irle, Chien‐Pin Chou, 2016 .

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

B. Aradi, V. Lutsker, T. Niehaus, 2015, The Journal of chemical physics.

Parametrization of the SCC-DFTB Method for Halogens.

Bálint Aradi, Thomas Frauenheim, Christof Köhler, 2013, Journal of chemical theory and computation.

DFTB+ and lanthanides

T. Frauenheim, B. Aradi, B. Hourahine, 2010 .

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

A. Akimov, T. Frauenheim, B. Aradi, 2016, Journal of chemical theory and computation.

Atomic Level Modeling of Extremely Thin Silicon-on-Insulator MOSFETs Including the Silicon Dioxide: Electronic Structure

Guanhua Chen, C. Yam, S. Markov, 2015, IEEE Transactions on Electron Devices.

Towards atomic level simulation of electron devices including the semiconductor-oxide interface

Guanhua Chen, C. Yam, S. Markov, 2014, 2014 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD).

Title Towards Atomic Level Simulation of Electron Devices Includingthe Semiconductor-Oxide Interface

Guanhua Chen, C. Yam, S. Markov, 2014 .

DFTB+, a sparse matrix-based implementation of the DFTB method.

T. Frauenheim, B. Aradi, B. Hourahine, 2007, The journal of physical chemistry. A.

Calculation ofthe transitions and migration of nitrogen and vacancy related defects,with implications on the formation of NV centers in bulk diamond

Bálint Aradi, Thomas Frauenheim, Peter Deák, 2013, 1311.6598.

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

Bálint Aradi, Thomas Frauenheim, Anders M N Niklasson, 2015, Journal of chemical theory and computation.

Quantitative theory of the oxygen vacancy and carrier self-trapping in bulk TiO 2

T. Frauenheim, B. Aradi, P. Deák, 2012 .

Ab initio density-functional supercell calculations of hydrogen defects in cubic SiC

W. J. Choyke, E. Janzén, N. T. Son, 2001 .

Water splitting and the band edge positions of TiO2

J. Kullgren, T. Frauenheim, B. Aradi, 2016 .

Band Lineup and Charge Carrier Separation in Mixed Rutile-Anatase Systems

T. Frauenheim, B. Aradi, P. Deák, 2011 .

Oxygen deficiency in Ti O 2 : Similarities and differences between the Ti self-interstitial and the O vacancy in bulk rutile and anatase

T. Frauenheim, B. Aradi, P. Deák, 2015 .

Polaronic effects in TiO 2 calculated by the HSE06 hybrid functional: Dopant passivation by carrier self-trapping

T. Frauenheim, B. Aradi, P. Deák, 2011 .

Publisher's note: Formation of NV centers in diamond: A theoretical study based on calculated transitions and migration of nitrogen and vacancy related defects [Phys. Rev. B 89, 075203 (2014)]

Á. Gali, T. Frauenheim, B. Aradi, 2014 .

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

T. Frauenheim, B. Aradi, A. V. Mayorov, 2022, Journal of Cluster Science.

SLABCC: Total energy correction code for charged periodic slab models

Meisam Farzalipour Tabriz, Bálint Aradi, Thomas Frauenheim, 2019, Comput. Phys. Commun..

Identi ﬁ cation of the Nitrogen Interstitial as Origin of the 3.1 eV Photoluminescence Band in Hexagonal Boron Nitride

T. Frauenheim, B. Aradi, P. Deák, 2021 .

How small nanodiamonds can be? MD study of the stability against graphitization

T. Frauenheim, B. Aradi, P. Deák, 2013 .

Atomic level simulation of permittivity of oxidized ultra-thin Si channels

Guanhua Chen, S. Markov, T. Frauenheim, 2015, 2015 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD).

Permittivity of Oxidized Ultra-Thin Silicon Films From Atomistic Simulations

Guanhua Chen, S. Markov, T. Frauenheim, 2015, IEEE Electron Device Letters.

Title Permittivity of oxidized ultra-thin silicon films from atomisticsimulations

Guanhua Chen, S. Markov, T. Frauenheim, 2015 .

Simulation of Impulsive Vibrational Spectroscopy.

T. Frauenheim, B. Aradi, C. Sánchez, 2019, The journal of physical chemistry. A.

Possible improvements to the self‐consistent‐charges density‐functional tight‐binding method within the second order

B. Aradi, Z. Bodrog, 2012 .

“Some like it shallower” – p‐type doping in SiC

U. Gerstmann, Á. Gali, B. Aradi, 2003 .

The basic matrix library (BML) for quantum chemistry

J. Fattebert, T. Germann, J. Mohd-Yusof, 2018, The Journal of Supercomputing.

Fortnet, a software package for training Behler-Parrinello neural networks

J. Kullgren, T. Frauenheim, B. Aradi, 2022, Computer Physics Communications.

Calculation of carrier-concentration-dependent effective mass in Nb-doped anatase crystals of TiO 2

T. Frauenheim, B. Aradi, P. Deák, 2011 .

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

C. Yam, T. Frauenheim, B. Aradi, 2022, The journal of physical chemistry letters.

Accurate defect levels obtained from the HSE06 range-separated hybrid functional

E. Janzén, Á. Gali, T. Frauenheim, 2010 .

Theoretical study of the chemical gap tuning in silicon nanowires

F. Bechstedt, Ruiqin Q. Zhang, T. Frauenheim, 2007 .

Comparison of Nb- and Ta-doping of anatase TiO2 for transparent conductor applications

T. Frauenheim, B. Aradi, P. Deák, 2012 .

Fully Atomistic Real-Time Simulations of Transient Absorption Spectroscopy.

Bálint Aradi, Thomas Frauenheim, T. Frauenheim, 2018, The journal of physical chemistry letters.

The self-consistent charge density functional tight binding method applied to liquid water and the hydrated excess proton: benchmark simulations.

Bálint Aradi, Gregory A Voth, C Mark Maupin, 2010, The journal of physical chemistry. B.

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

R J Maurer, B Hourahine, B Aradi, 2020, The Journal of chemical physics.

Toward an Accurate Density-Functional Tight-Binding Description of Zinc-Containing Compounds.

Bálint Aradi, Thomas Frauenheim, Ney H Moreira, 2009, Journal of chemical theory and computation.

Structural, electronic, and thermodynamic properties of TiO 2 /organic clusters: performance of DFTB method with different parameter sets

T. Frauenheim, B. Aradi, A. V. Mayorov, 2020, International Journal of Quantum Chemistry.

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

L. Fried, B. Aradi, N. Goldman, 2018, Journal of chemical theory and computation.

Boron Centers in 4H-SiC

N. T. Son, Á. Gali, T. Frauenheim, 2001 .

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

J. Kullgren, T. Frauenheim, V. Gupta, 2021, Journal of chemical theory and computation.

Curvature Constrained Splines for DFTB Repulsive Potential Parametrization

E. Wadbro, J. Kullgren, B. Aradi, 2021, Journal of chemical theory and computation.

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

L. Fried, B. Sadigh, T. Heo, 2021, Journal of chemical theory and computation.

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

R. O. Jones, P. Gori-Giorgi, G. Vignale, 2022, Physical chemistry chemical physics : PCCP.

Proper surface termination for luminescent near-surface NV centers in diamond.

Á. Gali, T. Frauenheim, B. Aradi, 2014, Nano letters.

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

S. Ehlert, S. Grimme, T. Frauenheim, 2023, The Journal of chemical physics.

A real-time time-dependent density functional tight-binding implementation for semiclassical excited state electron-nuclear dynamics and pump-probe spectroscopy simulations.

T. Frauenheim, B. Aradi, B. Hourahine, 2019, Journal of chemical theory and computation.

Possibility of a field effect transistor based on Dirac particles in semiconducting anatase-TiO2 nanowires.

Binghai Yan, A. Gagliardi, T. Frauenheim, 2013, Nano letters.

Self-Consistent Potential Correction for Charged Periodic Systems.

M. Lorke, D. Rocca, Á. Rubio, 2020, Physical review letters.

SCC‐DFTB parameters for simulating hybrid gold‐thiolates compounds

Bálint Aradi, Thomas Frauenheim, François Maurel, 2015, J. Comput. Chem..

Super-cell calculation of the nitrogen defect in diamond and cubic silicon carbide

B. Aradi, J. E. Lowther, P. Deák, 2000 .

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

T. Frauenheim, B. Aradi, C. Sánchez, 2022, Nanoscale.

Time-Dependent Extension of the Long-Range Corrected Density Functional Based Tight-Binding Method.

M. Elstner, T. Frauenheim, B. Aradi, 2017, Journal of chemical theory and computation.

Carbon in GaN: Calculations with an optimized hybrid functional

M. Lorke, T. Frauenheim, B. Aradi, 2019, Physical Review B.

Optimized hybrid functionals for defect calculations in semiconductors

M. Lorke, T. Frauenheim, B. Aradi, 2019, Journal of Applied Physics.

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

T. Frauenheim, B. Aradi, T. Niehaus, 2013, 1312.2276.

Application of the Lany–Zunger polaron correction for calculating surface charge trapping

T. Frauenheim, B. Aradi, P. Deák, 2017, Journal of physics. Condensed matter : an Institute of Physics journal.

Efficient Automatized Density-Functional Tight-Binding Parametrizations: Application to Group IV Elements.

Bálint Aradi, Thomas Frauenheim, Ahmad W. Huran, 2018, Journal of chemical theory and computation.

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

K. Hermansson, J. Kullgren, T. Frauenheim, 2017 .

Automated Repulsive Parametrization for the DFTB Method.

Bálint Aradi, Thomas Frauenheim, Zoltán Bodrog, 2011, Journal of chemical theory and computation.

An Improved Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) Set of Parameters for Simulation of Bulk and Molecular Systems Involving Titanium.

Bálint Aradi, Thomas Frauenheim, T. Frauenheim, 2010, Journal of chemical theory and computation.

Plasmon-driven sub-picosecond breathing of metal nanoparticles.

T. Frauenheim, B. Aradi, S. Meng, 2017, Nanoscale.

Accurate gap levels and their role in the reliability of other calculated defect properties

Á. Gali, T. Frauenheim, B. Aradi, 2011 .

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

M. Lorke, T. Frauenheim, B. Aradi, 2019 .

Impurity-controlled dopant activation: Hydrogen-determined site selection of boron in silicon carbide

W. J. Choyke, E. Janzén, N. T. Son, 2001 .

Charge corrections for supercell calculations of defects in semiconductors

U. Gerstmann, T. Frauenheim, B. Aradi, 2003 .

Density functional tight binding approach utilized to study X-ray-induced transitions in solid materials

T. Frauenheim, B. Aradi, B. Ziaja, 2022, Scientific Reports.

TiO2 Nanowires as a Wide Bandgap Dirac Material: a numerical study of impurity scattering and Anderson disorder

Binghai Yan, A. Gagliardi, T. Frauenheim, 2014 .

Boron and aluminium doping in SiC and its passivation by hydrogen

Á. Gali, B. Aradi, P. Deák, 2001 .

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

S. Köppen, T. Frauenheim, V. Gupta, 2021 .

Hydrogen adsorption and etching on the Si-rich 3 C -SiC(001) 3 × 2 surface: First-principles molecular dynamics calculations

T. Frauenheim, B. Aradi, P. Deák, 2009 .

Hydrogen in SiC

Á. Gali, B. Aradi, P. Deák, 2004 .

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

T. Frauenheim, B. Aradi, T. Niehaus, 2023, Physical Review Materials.

Atomistic Modeling of Gate-All-Around Si-Nanowire Field-Effect Transistors

T. Frauenheim, A. Pecchia, L. Latessa, 2007, IEEE Transactions on Electron Devices.

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

B. Aradi, T. Niehaus, Sigismund T A G Melissen, 2019, Journal of physics. Condensed matter : an Institute of Physics journal.

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

T. Frauenheim, B. Aradi, P. Deák, 2021, physica status solidi (b).

Self-interaction and strong correlation in DFTB.

B Aradi, T. Frauenheim, B. Aradi, 2007, The journal of physical chemistry. A.

Water reactions on reconstructed rutile TiO$_2$: a DFT / DFTB approach

T. Frauenheim, V. Gupta, B. Aradi, 2021, 2102.02725.

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

Bálint Aradi, Alister J. Page, Izaac Mitchell, 2018, J. Comput. Chem..

Extensions of the Time-Dependent Density Functional Based Tight-Binding Approach.

T. Frauenheim, B. Aradi, V. Lutsker, 2013, Journal of chemical theory and computation.

Theoretical study of charge separation at the rutile–anatase interface

J. Kullgren, T. Frauenheim, B. Aradi, 2014 .

The basic matrix library (BML) for quantum chemistry

J. Fattebert, T. Germann, J. Mohd-Yusof, 2018, The Journal of Supercomputing.

Graphene nucleation on a surface-molten copper catalyst: quantum chemical molecular dynamics simulations

K. Morokuma, S. Irle, T. Frauenheim, 2014 .

Ewald summation on a helix: A route to self-consistent charge density-functional based tight-binding objective molecular dynamics.

T. Frauenheim, B. Aradi, B. Hourahine, 2013, The Journal of chemical physics.

A theoretical study of erbium in GaN

T. Frauenheim, B. Aradi, C. Köhler, 2006 .

Diffusion of hydrogen in perfect, p -type doped, and radiation-damaged 4H-SiC

E. Janzén, N. T. Son, Á. Gali, 2004 .

Impurity-Controlled Dopant Activation - The Role of Hydrogen in p-Type Doping of SiC

E. Janzén, N. T. Son, Á. Gali, 2002 .

Anharmonicity of the C–H stretch mode in SiC: Unambiguous identification of hydrogen–silicon vacancy defect

W. J. Choyke, Á. Gali, B. Aradi, 2002 .

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

A. Tkatchenko, R. Maurer, B. Aradi, 2023, The Journal of chemical physics.

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

A. Niklasson, S. Irle, V. Vuong, 2023, Journal of chemical theory and computation.

Fortnet, a software package for training Behler-Parrinello neural networks

J. Kullgren, T. Frauenheim, B. Aradi, 2022, Comput. Phys. Commun..

Theory of Hydrogen in Silicon Carbide

Á. Gali, B. Aradi, P. Deák, 2001 .

A Shallow Acceptor Complex in 4H-SiC: AlSiNCAlSi

W. J. Choyke, U. Gerstmann, Á. Gali, 2003 .

Passivation of p-type dopants in 4H-SiC by hydrogen

N. T. Son, Á. Gali, B. Aradi, 2001 .

Challenges for ab initio defect modeling

Á. Gali, T. Frauenheim, B. Aradi, 2008 .

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

L. Kavan, J. Kullgren, T. Frauenheim, 2015 .

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

T. Frauenheim, B. Aradi, Guozheng Fan, 2023, Journal of chemical theory and computation.