Materials Science · Physics
A general procedure for accurate defect excitation energies from DFT-1/2 band structures: The case of NV$^-$ center in diamond
Bruno Lucatto, Lucy V. C. Assali, Ronaldo Rodrigues Pela, Marcelo Marques +1
2017-08-30
Materials Science · Physics
The occupation dependent DFT-1/2 method
Shengxin Yang, Jiangzhen Shi, Kan-Hao Xue, Jun-Hui Yuan +1
2025-07-08
Materials Science · Physics
Defect calculations in semiconductors through a dielectric-dependent hybrid DFT functional: the case of oxygen vacancies in metal oxides
Matteo Gerosa, Carlo Enrico Bottani, Lucia Caramella, Giovanni Onida +2
2015-10-06
Materials Science · Physics
Extensive Benchmarking of DFT+U Calculations for Predicting Band Gaps
Nicole E. Kirchner-Hall, Wayne Zhao, Yihuang Xiong, Iurii Timrov +1
2021-03-16
Chemical Physics · Physics
Curing basis-set convergence of wave-function theory using density-functional theory: a systematically improvable approach
Emmanuel Giner, Barthélémy Pradines, Anthony Ferté, Roland Assaraf +2
2018-12-05
Materials Science · Physics
DFT calculations of point defects on UN(001) surface
Dmitry Bocharov, Denis Gryaznov, Yuri F. Zhukovskii, Eugene A. Kotomin
2012-11-27
Chemical Physics · Physics
Improving results by improving densities: Density-corrected density functional theory
Eunji Sim, Suhwan Song, Stefan Vuckovic, Kieron Burke
2022-03-15
Materials Science · Physics
Defect Formation Energies without the Band-Gap Problem: Combining DFT and GW for the Silicon Self-Interstitial
Patrick Rinke, Anderson Janotti, Matthias Scheffler, Chris G. Van de Walle
2009-11-13
Chemical Physics · Physics
An improved guess for the variational calculation of charge-transfer excitations in large systems
Nicola Bogo, Zeyi Zhang, Martin Head-Gordon, Christopher J. Stein
2025-05-20
Materials Science · Physics
Accurate and convergent energetics of color centers by wavefunction theory
Zsolt Benedek, Ádám Ganyecz, Anton Pershin, Viktor Ivády +1
2024-11-27
Materials Science · Physics
Accurate Point Defect Energy Levels from Non-Empirical Screened Range-Separated Hybrid Functionals: the Case of Native Vacancies in ZnO
Sijia Ke, Stephen E. Gant, Leeor Kronik, Jeffrey B. Neaton
2025-04-21
Mesoscale and Nanoscale Physics · Physics
Assessment of Dressed Time-Dependent Density-Functional Theory for the Low-Lying Valence States of 28 Organic Chromophores
Miquel Huix-Rotllant, Andrei Ipatov, Angel Rubio, Mark E. Casida
2011-12-08
Chemical Physics · Physics
Inapplicability of exact constraints and a minimal two-parameter generalization to the DFT+$U$ based correction of self-interaction error
Glenn Moynihan, Gilberto Teobaldi, David D. O'Regan
2016-12-21