Density Functional Theory Half-Electron Self-Energy Correction for Fast and Accurate Nonadiabatic Molecular Dynamics
出版年份 2021 全文链接
标题
Density Functional Theory Half-Electron Self-Energy Correction for Fast and Accurate Nonadiabatic Molecular Dynamics
作者
关键词
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出版物
Journal of Physical Chemistry Letters
Volume 12, Issue 44, Pages 10886-10892
出版商
American Chemical Society (ACS)
发表日期
2021-11-04
DOI
10.1021/acs.jpclett.1c03077
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- (2021) Xiaoli Wang et al. Journal of Physical Chemistry Letters
- Real-time GW-BSE investigations on spin-valley exciton dynamics in monolayer transition metal dichalcogenide
- (2021) Xiang Jiang et al. Science Advances
- Benign Effects of Twin Boundaries on Charge Carrier Lifetime in Metal Halide Perovskites by a Time-Domain Study
- (2021) Xi Zhao et al. Journal of Physical Chemistry Letters
- Defect tolerance in chalcogenide perovskite photovoltaic material BaZrS3
- (2021) Xiaowei Wu et al. Science China-Materials
- Stochastic many-body perturbation theory for Moiré states in twisted bilayer phosphorene
- (2020) Jacob Brooks et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- Quantum dynamics origin of high photocatalytic activity of mixed-phase anatase/rutile TiO2
- (2020) Yaqing Wei et al. JOURNAL OF CHEMICAL PHYSICS
- Electronic Structure Panorama of Halide Perovskites: Approximated DFT-1/2 Quasiparticle and Relativistic Corrections
- (2020) Fernando Valadares et al. Journal of Physical Chemistry C
- Z-Scheme Photocatalytic Water Splitting on a 2D Heterostructure of Black Phosphorus/Bismuth Vanadate Using Visible Light
- (2018) Mingshan Zhu et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Grain Boundaries Are Benign and Suppress Nonradiative Electron–Hole Recombination in Monolayer Black Phosphorus: A Time-Domain Ab Initio Study
- (2018) Yaqing Wei et al. Journal of Physical Chemistry Letters
- Improved LDA-1/2 method for band structure calculations in covalent semiconductors
- (2018) Kan-Hao Xue et al. COMPUTATIONAL MATERIALS SCIENCE
- A Simple Phase Correction Makes a Big Difference in Nonadiabatic Molecular Dynamics
- (2018) Alexey V. Akimov Journal of Physical Chemistry Letters
- Examining the Effect of Exchange-Correlation Approximations in First-Principles Dynamics Simulation of Interfacial Charge Transfer
- (2017) Lesheng Li et al. Journal of Chemical Theory and Computation
- Photoluminescence Mechanisms in Anatase and Rutile TiO2
- (2017) Deborah K. Pallotti et al. Journal of Physical Chemistry C
- Assessment of the Cr doping and size effects on the Raman-active modes of rutile TiO2 by UV/Visible polarized Raman spectroscopy
- (2017) G. Cristian Vásquez et al. JOURNAL OF RAMAN SPECTROSCOPY
- Phonon-Assisted Ultrafast Charge Transfer at van der Waals Heterostructure Interface
- (2017) Qijing Zheng et al. NANO LETTERS
- Ferroelectric fatigue in layered perovskites from self-energy corrected density functional theory
- (2017) Kan-Hao Xue et al. RSC Advances
- Theoretical prediction of the band offsets at the ZnO/anatase TiO2 and GaN/ZnO heterojunctions using the self-consistent ab initio DFT/GGA-1/2 method
- (2016) D. Q. Fang et al. JOURNAL OF CHEMICAL PHYSICS
- Libra: An open-Source “methodology discovery” library for quantum and classical dynamics simulations
- (2016) Alexey V. Akimov JOURNAL OF COMPUTATIONAL CHEMISTRY
- Dependence of Nonadiabatic Couplings with Kohn–Sham Orbitals on the Choice of Density Functional: Pure vs Hybrid
- (2016) Yuhan Lin et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Exceptional and Anisotropic Transport Properties of Photocarriers in Black Phosphorus
- (2015) Jiaqi He et al. ACS Nano
- Tuning the Electronic and Magnetic Properties of Phosphorene by Vacancies and Adatoms
- (2015) Pooja Srivastava et al. Journal of Physical Chemistry C
- First-Principles Treatment of Photoluminescence in Semiconductors
- (2015) Dayton J. Vogel et al. Journal of Physical Chemistry C
- Black Phosphorus: Narrow Gap, Wide Applications
- (2015) Andres Castellanos-Gomez Journal of Physical Chemistry Letters
- Highly anisotropic and robust excitons in monolayer black phosphorus
- (2015) Xiaomu Wang et al. Nature Nanotechnology
- Oxygen deficiency inTiO2: Similarities and differences between the Ti self-interstitial and the O vacancy in bulk rutile and anatase
- (2015) Peter Deák et al. PHYSICAL REVIEW B
- Optical tuning of exciton and trion emissions in monolayer phosphorene
- (2015) Jiong Yang et al. Light-Science & Applications
- Phosphorene: An Unexplored 2D Semiconductor with a High Hole Mobility
- (2014) Han Liu et al. ACS Nano
- Advanced Capabilities of the PYXAID Program: Integration Schemes, Decoherence Effects, Multiexcitonic States, and Field-Matter Interaction
- (2014) Alexey V. Akimov et al. Journal of Chemical Theory and Computation
- Photovoltaic effect in few-layer black phosphorus PN junctions defined by local electrostatic gating
- (2014) Michele Buscema et al. Nature Communications
- High-mobility transport anisotropy and linear dichroism in few-layer black phosphorus
- (2014) Jingsi Qiao et al. Nature Communications
- Rediscovering black phosphorus as an anisotropic layered material for optoelectronics and electronics
- (2014) Fengnian Xia et al. Nature Communications
- Isolation and characterization of few-layer black phosphorus
- (2014) Andres Castellanos-Gomez et al. 2D Materials
- The PYXAID Program for Non-Adiabatic Molecular Dynamics in Condensed Matter Systems
- (2013) Alexey V. Akimov et al. Journal of Chemical Theory and Computation
- Persistent Electronic Coherence Despite Rapid Loss of Electron–Nuclear Correlation
- (2013) Alexey V. Akimov et al. Journal of Physical Chemistry Letters
- Plasmonic layers based on Au-nanoparticle-doped TiO2for optoelectronics: structural and optical properties
- (2013) E Pedrueza et al. NANOTECHNOLOGY
- Digital magnetic heterostructures based on GaN using GGA-1/2 approach
- (2012) J. P. T. Santos et al. APPLIED PHYSICS LETTERS
- Determination of electron and hole lifetimes of rutile and anatase TiO2 single crystals
- (2012) Yasuhiro Yamada et al. APPLIED PHYSICS LETTERS
- Decoherence-induced surface hopping
- (2012) Heather M. Jaeger et al. JOURNAL OF CHEMICAL PHYSICS
- The electronic structure and optical response of rutile, anatase and brookite TiO2
- (2012) M Landmann et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- Raman spectra of titanium dioxide (anatase, rutile) with identified oxygen isotopes (16, 17, 18)
- (2012) Otakar Frank et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Calculation of point defects in rutile TiO2by the screened-exchange hybrid functional
- (2012) Hsin-Yi Lee et al. PHYSICAL REVIEW B
- Regarding the validity of the time-dependent Kohn–Sham approach for electron-nuclear dynamics via trajectory surface hopping
- (2011) Sean A. Fischer et al. JOURNAL OF CHEMICAL PHYSICS
- Slater half-occupation technique revisited: the LDA-1/2 and GGA-1/2 approaches for atomic ionization energies and band gaps in semiconductors
- (2011) Luiz G. Ferreira et al. AIP Advances
- A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
- (2010) Stefan Grimme et al. JOURNAL OF CHEMICAL PHYSICS
- Screened exchange density functional applied to solids
- (2010) Stewart J. Clark et al. PHYSICAL REVIEW B
- Approximation to density functional theory for the calculation of band gaps of semiconductors
- (2008) Luiz G. Ferreira et al. PHYSICAL REVIEW B
- Ab initiostudy of the electronic states induced by oxygen vacancies in rutile and anataseTiO2
- (2008) G. Mattioli et al. PHYSICAL REVIEW B
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