Excitation energies of embedded open-shell systems: Unrestricted frozen-density-embedding time-dependent density-functional theory
Published 2018 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
Excitation energies of embedded open-shell systems: Unrestricted frozen-density-embedding time-dependent density-functional theory
Authors
Keywords
-
Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 149, Issue 7, Pages 074102
Publisher
AIP Publishing
Online
2018-08-17
DOI
10.1063/1.5040233
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- Serenity : A subsystem quantum chemistry program
- (2018) Jan P. Unsleber et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Revealing electronic open quantum systems with subsystem TDDFT
- (2016) Alisa Krishtal et al. JOURNAL OF CHEMICAL PHYSICS
- Benchmarking Electron Densities and Electrostatic Potentials of Proteins from the Three-Partition Frozen Density Embedding Method
- (2016) Albrecht Goez et al. Journal of Chemical Theory and Computation
- 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
- Frozen-Density Embedding Strategy for Multilevel Simulations of Electronic Structure
- (2015) Tomasz A. Wesolowski et al. CHEMICAL REVIEWS
- Analytical GGA exchange–correlation kernel calculation in auxiliary density functional theory
- (2015) Bernardo Zuniga-Gutierrez et al. MOLECULAR PHYSICS
- Time-dependent potential-functional embedding theory
- (2014) Chen Huang et al. JOURNAL OF CHEMICAL PHYSICS
- TD-DFT benchmarks: A review
- (2013) Adèle D. Laurent et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Exciton Coupling Mechanisms Analyzed with Subsystem TDDFT: Direct vs Pseudo Exchange Effects
- (2013) Carolin König et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Fragment-Based Time-Dependent Density Functional Theory
- (2013) Martín A. Mosquera et al. PHYSICAL REVIEW LETTERS
- How to choose the frozen density in Frozen-Density Embedding Theory-based numerical simulations of local excitations?
- (2013) Marie Humbert-Droz et al. THEORETICAL CHEMISTRY ACCOUNTS
- Subsystem density-functional theory
- (2013) Christoph R. Jacob et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- A Simple, Exact Density-Functional-Theory Embedding Scheme
- (2012) Frederick R. Manby et al. Journal of Chemical Theory and Computation
- Quantum mechanical embedding theory based on a unique embedding potential
- (2011) Chen Huang et al. JOURNAL OF CHEMICAL PHYSICS
- Embedding vs Supermolecular Strategies in Evaluating the Hydrogen-Bonding-Induced Shifts of Excitation Energies
- (2011) Georgios Fradelos et al. Journal of Chemical Theory and Computation
- Time-Dependent Density-Functional Description of the1LaState in Polycyclic Aromatic Hydrocarbons: Charge-Transfer Character in Disguise?
- (2011) Ryan M. Richard et al. Journal of Chemical Theory and Computation
- Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds
- (2010) Samuel Fux et al. JOURNAL OF CHEMICAL PHYSICS
- Arbitrary-Order Density Functional Response Theory from Automatic Differentiation
- (2010) Ulf Ekström et al. Journal of Chemical Theory and Computation
- Cooperative Effect of Hydrogen-Bonded Chains in the Environment of a π → π* Chromophore
- (2009) Georgios Fradelos et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Chromophore-specific theoretical spectroscopy: From subsystem density functional theory to mode-specific vibrational spectroscopy
- (2009) Johannes Neugebauer PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS
- A subsystem density-functional theory approach for the quantum chemical treatment of proteins
- (2008) Christoph R. Jacob et al. JOURNAL OF CHEMICAL PHYSICS
- An inversion technique for the calculation of embedding potentials
- (2008) O. Roncero 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
Find Funding. Review Successful Grants.
Explore over 25,000 new funding opportunities and over 6,000,000 successful grants.
ExploreDiscover Peeref hubs
Discuss science. Find collaborators. Network.
Join a conversation