Transition-metal dioxides: A case for the intersite term in Hubbard-model functionals
Published 2011 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
Transition-metal dioxides: A case for the intersite term in Hubbard-model functionals
Authors
Keywords
-
Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 134, Issue 9, Pages 094103
Publisher
AIP Publishing
Online
2011-03-05
DOI
10.1063/1.3559452
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- Systematic study of first-row transition-metal diatomic molecules: A self-consistent DFT+U approach
- (2010) Heather J. Kulik et al. JOURNAL OF CHEMICAL PHYSICS
- Extended DFT +U+Vmethod with on-site and inter-site electronic interactions
- (2010) Vivaldo Leiria Campo Jr et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- Spectroscopic and Theoretical Studies of Transition Metal Oxides and Dioxygen Complexes
- (2009) Yu Gong et al. CHEMICAL REVIEWS
- Performance of plane-wave-based LDA+Uand GGA+Uapproaches to describe magnetic coupling in molecular systems
- (2009) Pablo Rivero et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
- (2009) Paolo Giannozzi et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- First-Principles Study of Non-heme Fe(II) Halogenase SyrB2 Reactivity
- (2009) Heather J. Kulik et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Ground and low-lying excitedC2vstates of FeO2-A challenge to computational methods
- (2008) Friedrich Grein INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- A self-consistent Hubbard U density-functional theory approach to the addition-elimination reactions of hydrocarbons on bare FeO+
- (2008) Heather J. Kulik et al. JOURNAL OF CHEMICAL PHYSICS
- Density functional localized orbital corrections for transition metals
- (2008) David Rinaldo et al. JOURNAL OF CHEMICAL PHYSICS
- Hybrid functionals with local range separation
- (2008) Aliaksandr V. Krukau et al. JOURNAL OF CHEMICAL PHYSICS
- Rotationally invariant ab initio evaluation of Coulomb and exchange parameters for DFT+U calculations
- (2008) Nicholas J. Mosey et al. JOURNAL OF CHEMICAL PHYSICS
- Density Functional Theory in Transition-Metal Chemistry: Relative Energies of Low-Lying States of Iron Compounds and the Effect of Spatial Symmetry Breaking
- (2008) Anastassia Sorkin et al. Journal of Chemical Theory and Computation
- Formation and Characterization of Mononuclear and Dinuclear Manganese Oxide-Dioxygen Complexes in Solid Argon
- (2008) Yu Gong et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Range Separation and Local Hybridization in Density Functional Theory†
- (2008) Thomas M. Henderson et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction
- (2008) Paula Mori-Sánchez et al. PHYSICAL REVIEW LETTERS
- GGA+U modeling of structural, electronic, and magnetic properties of iron porphyrin-type molecules
- (2007) Pooja M. Panchmatia et al. CHEMICAL PHYSICS
Discover Peeref hubs
Discuss science. Find collaborators. Network.
Join a conversationCreate your own webinar
Interested in hosting your own webinar? Check the schedule and propose your idea to the Peeref Content Team.
Create Now