Inter-subsystem charge-transfer excitations in exact subsystem time-dependent density-functional theory
出版年份 2019 全文链接
标题
Inter-subsystem charge-transfer excitations in exact subsystem time-dependent density-functional theory
作者
关键词
-
出版物
JOURNAL OF CHEMICAL PHYSICS
Volume 151, Issue 17, Pages 174109
出版商
AIP Publishing
发表日期
2019-11-05
DOI
10.1063/1.5121908
参考文献
相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。- Exact subsystem time-dependent density-functional theory
- (2019) Johannes Tölle et al. JOURNAL OF CHEMICAL PHYSICS
- Automatic basis-set adaptation in projection-based embedding
- (2019) Moritz Bensberg et al. JOURNAL OF CHEMICAL PHYSICS
- Serenity : A subsystem quantum chemistry program
- (2018) Jan P. Unsleber et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- The role of charge-transfer states in the spectral tuning of antenna complexes of purple bacteria
- (2018) Michele Nottoli et al. PHOTOSYNTHESIS RESEARCH
- Excitation energies of embedded open-shell systems: Unrestricted frozen-density-embedding time-dependent density-functional theory
- (2018) Michael Böckers et al. JOURNAL OF CHEMICAL PHYSICS
- Dissecting energy level renormalization and polarizability enhancement of molecules at surfaces with subsystem TDDFT
- (2018) Alina Umerbekova et al. EUROPEAN PHYSICAL JOURNAL B
- Coupling to Charge Transfer States is the Key to Modulate the Optical Bands for Efficient Light Harvesting in Purple Bacteria
- (2018) Lorenzo Cupellini et al. Journal of Physical Chemistry Letters
- An Ab Initio Exciton Model Including Charge-Transfer Excited States
- (2017) Xin Li et al. Journal of Chemical Theory and Computation
- Cooperation and Environment Characterize the Low-Lying Optical Spectrum of Liquid Water
- (2017) Sudheer Kumar P. et al. Journal of Physical Chemistry Letters
- Software update: the ORCA program system, version 4.0
- (2017) Frank Neese Wiley Interdisciplinary Reviews-Computational Molecular Science
- Exact density functional and wave function embedding schemes based on orbital localization
- (2016) Bence Hégely et al. JOURNAL OF CHEMICAL PHYSICS
- Accurate Dissociation of Chemical Bonds Using DFT-in-DFT Embedding Theory with External Orbital Orthogonality
- (2016) Patrick K. Tamukong et al. JOURNAL OF PHYSICAL CHEMISTRY A
- External orthogonality in subsystem time-dependent density functional theory
- (2016) Dhabih V. Chulhai et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Describing long-range charge-separation processes with subsystem density-functional theory
- (2014) Alisa Solovyeva et al. JOURNAL OF CHEMICAL PHYSICS
- Accurate and systematically improvable density functional theory embedding for correlated wavefunctions
- (2014) Jason D. Goodpaster et al. JOURNAL OF CHEMICAL PHYSICS
- Direct determination of exciton couplings from subsystem time-dependent density-functional theory within the Tamm–Dancoff approximation
- (2013) Carolin König et al. JOURNAL OF CHEMICAL PHYSICS
- An accurate and linear-scaling method for calculating charge-transfer excitation energies and diabatic couplings
- (2013) Michele Pavanello et al. JOURNAL OF CHEMICAL PHYSICS
- Protein Effects on the Optical Spectrum of the Fenna–Matthews–Olson Complex from Fully Quantum Chemical Calculations
- (2013) Carolin König et al. Journal of Chemical Theory and Computation
- Exciton Coupling Mechanisms Analyzed with Subsystem TDDFT: Direct vs Pseudo Exchange Effects
- (2013) Carolin König et al. JOURNAL OF PHYSICAL CHEMISTRY B
- A Simple, Exact Density-Functional-Theory Embedding Scheme
- (2012) Frederick R. Manby et al. Journal of Chemical Theory and Computation
- Quantum Chemical Description of Absorption Properties and Excited-State Processes in Photosynthetic Systems
- (2011) Carolin König et al. CHEMPHYSCHEM
- Modelling charge transfer reactions with the frozen density embedding formalism
- (2011) Michele Pavanello et al. JOURNAL OF CHEMICAL PHYSICS
- Exciton/Charge-Transfer Electronic Couplings in Organic Semiconductors
- (2011) Seth Difley et al. Journal of Chemical Theory and Computation
- Effect of the damping function in dispersion corrected density functional theory
- (2011) Stefan Grimme et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- First-principles calculation of electronic spectra of light-harvesting complex II
- (2011) Carolin König et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- The Diabatic Picture of Electron Transfer, Reaction Barriers, and Molecular Dynamics
- (2010) Troy Van Voorhis et al. Annual Review of Physical Chemistry
- 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
- A Subsystem TDDFT Approach for Solvent Screening Effects on Excitation Energy Transfer Couplings
- (2010) Johannes Neugebauer et al. Journal of Chemical Theory and Computation
- Ab initiotheory for treating local electron excitations in molecules and its performance for computing optical properties
- (2009) Masanori Miura et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Chromophore-specific theoretical spectroscopy: From subsystem density functional theory to mode-specific vibrational spectroscopy
- (2009) Johannes Neugebauer PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS
- Analysis of electron density distributions from subsystem density functional theory applied to coordination bonds
- (2008) Samuel Fux et al. CHEMICAL PHYSICS LETTERS
- Orbital-free effective embedding potential at nuclear cusps
- (2008) Juan Maria Garcia Lastra et al. JOURNAL OF CHEMICAL PHYSICS
- Photophysical Properties of Natural Light-Harvesting Complexes Studied by Subsystem Density Functional Theory
- (2008) Johannes Neugebauer JOURNAL OF PHYSICAL CHEMISTRY B
Add your recorded webinar
Do you already have a recorded webinar? Grow your audience and get more views by easily listing your recording on Peeref.
Upload NowAsk a Question. Answer a Question.
Quickly pose questions to the entire community. Debate answers and get clarity on the most important issues facing researchers.
Get Started