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Optimized hybrid functionals for defect calculations in semiconductors

Journal of applied physics, 2019-10, Vol.126 (13)

2019

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Proper Surface Termination for Luminescent Near-Surface NV Centers in Diamond

Nano letters, 2014-08, Vol.14 (8), p.4772-4777

2014

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

Journal of physical chemistry. C, 2011-03, Vol.115 (8), p.3443-3446

2011

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

Physical review. B, Condensed matter and materials physics, 2014-02, Vol.89 (7), Article 075203

2014

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

Physical review. B, Condensed matter and materials physics, 2010-04, Vol.81 (15), p.153203, Article 153203

2010

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

Journal of chemical theory and computation, 2017-04, Vol.13 (4), p.1737-1747

2017

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

The journal of physical chemistry letters, 2022-11, Vol.13 (43), p.10132-10139

2022

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

Journal of chemical theory and computation, 2010-01, Vol.6 (1), p.266-278

2010

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Curvature Constrained Splines for DFTB Repulsive Potential Parametrization

Journal of chemical theory and computation, 2021-03, Vol.17 (3), p.1771-1781

2021

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A Real-Time Time-Dependent Density Functional Tight-Binding Implementation for Semiclassical Excited State Electron–Nuclear Dynamics and Pump–Probe Spectroscopy Simulations

Journal of chemical theory and computation, 2020-07, Vol.16 (7), p.4454-4469

2020

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

Scientific reports, 2022-01, Vol.12 (1), p.1551-1551, Article 1551

2022

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

Journal of chemical theory and computation, 2023-07, Vol.19 (13), p.3877-3888

2023

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

Journal of chemical theory and computation, 2018-05, Vol.14 (5), p.2652-2660

2018

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

Journal of chemical theory and computation, 2021-07, Vol.17 (7), p.4435-4448

2021

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

Journal of chemical theory and computation, 2023-11, Vol.19 (21), p.7592-7605

2023

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

Journal of physical chemistry. C, 2015-09, Vol.119 (38), p.21952-21958

2015

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

Journal of chemical theory and computation, 2021-08, Vol.17 (8), p.5239-5247

2021

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

Journal of physical chemistry. C, 2021-06, Vol.125 (24), p.13234-13246

2021

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

Journal of physical chemistry. C, 2017-03, Vol.121 (8), p.4593-4607

2017

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Water splitting and the band edge positions of TiO2

Electrochimica acta, 2016-05, Vol.199, p.27-34

2016

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Free energy curves for the Volmer reaction obtained from molecular dynamics simulation based on quantum chemistry

Journal of electroanalytical chemistry (Lausanne, Switzerland), 2024-02, Vol.954, p.118044, Article 118044

2024

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The Self-Consistent Charge Density Functional Tight Binding Method Applied to Liquid Water and the Hydrated Excess Proton: Benchmark Simulations

The journal of physical chemistry. B, 2010-05, Vol.114 (20), p.6922-6931

2010

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

Journal of chemical theory and computation, 2018-06, Vol.14 (6), p.2947-2954

2018

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

Journal of chemical theory and computation, 2009-03, Vol.5 (3), p.605-614

2009

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

Journal of chemical theory and computation, 2015-07, Vol.11 (7), p.3357-3363

2015

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Optimized hybrid functionals for defect calculations in semiconductors

Proper Surface Termination for Luminescent Near-Surface NV Centers in Diamond

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

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

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

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

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

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

Curvature Constrained Splines for DFTB Repulsive Potential Parametrization

A Real-Time Time-Dependent Density Functional Tight-Binding Implementation for Semiclassical Excited State Electron–Nuclear Dynamics and Pump–Probe Spectroscopy Simulations

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

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

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

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

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

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

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

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

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

Water splitting and the band edge positions of TiO2

Free energy curves for the Volmer reaction obtained from molecular dynamics simulation based on quantum chemistry

The Self-Consistent Charge Density Functional Tight Binding Method Applied to Liquid Water and the Hydrated Excess Proton: Benchmark Simulations

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

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

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

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