标题
Automatic basis-set adaptation in projection-based embedding
作者
关键词
-
出版物
JOURNAL OF CHEMICAL PHYSICS
Volume 150, Issue 18, Pages 184104
出版商
AIP Publishing
发表日期
2019-06-05
DOI
10.1063/1.5084550
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。- Projector-Based Embedding Eliminates Density Functional Dependence for QM/MM Calculations of Reactions in Enzymes and Solution
- (2019) Kara E. Ranaghan et al. Journal of Chemical Information and Modeling
- Projection-Based Correlated Wave Function in Density Functional Theory Embedding for Periodic Systems
- (2018) Dhabih V. Chulhai et al. Journal of Chemical Theory and Computation
- Serenity : A subsystem quantum chemistry program
- (2018) Jan P. Unsleber et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Multiscale analysis of enantioselectivity in enzyme-catalysed ‘lethal synthesis’ using projector-based embedding
- (2018) Xinglong Zhang et al. Royal Society Open Science
- Communication: Density functional theory embedding with the orthogonality constrained basis set expansion procedure
- (2017) Tanner Culpitt et al. JOURNAL OF CHEMICAL PHYSICS
- Improved Accuracy and Efficiency in Quantum Embedding through Absolute Localization
- (2017) Dhabih V. Chulhai et al. Journal of Chemical Theory and Computation
- Exact density functional and wave function embedding schemes based on orbital localization
- (2016) Bence Hégely et al. JOURNAL OF CHEMICAL PHYSICS
- A Projector-Embedding Approach for Multiscale Coupled-Cluster Calculations Applied to Citrate Synthase
- (2016) Simon J. Bennie 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
- Breaking the Correlation between Energy Costs and Kinetic Barriers in Hydrogen Evolution via a Cobalt Pyridine-Diimine-Dioxime Catalyst
- (2016) Pengfei Huo et al. ACS Catalysis
- Frozen-Density Embedding Strategy for Multilevel Simulations of Electronic Structure
- (2015) Tomasz A. Wesolowski et al. CHEMICAL REVIEWS
- Accelerating wavefunction in density-functional-theory embedding by truncating the active basis set
- (2015) Simon J. Bennie et al. JOURNAL OF CHEMICAL PHYSICS
- Frozen Density Embedding with External Orthogonality in Delocalized Covalent Systems
- (2015) Dhabih V. Chulhai et al. Journal of Chemical Theory and Computation
- Embedded Mean-Field Theory
- (2015) Mark E. Fornace et al. Journal of Chemical Theory and Computation
- Subsystem density-functional theory as an effective tool for modeling ground and excited states, their dynamics and many-body interactions
- (2015) Alisa Krishtal et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- Part and whole in wavefunction/DFT embedding
- (2015) Thomas Dresselhaus et al. THEORETICAL CHEMISTRY ACCOUNTS
- Embedded Correlated Wavefunction Schemes: Theory and Applications
- (2014) Florian Libisch et al. ACCOUNTS OF CHEMICAL RESEARCH
- Accurate and systematically improvable density functional theory embedding for correlated wavefunctions
- (2014) Jason D. Goodpaster et al. JOURNAL OF CHEMICAL PHYSICS
- Density Differences in Embedding Theory with External Orbital Orthogonality
- (2014) Patrick K. Tamukong et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Accurate basis set truncation for wavefunction embedding
- (2013) Taylor A. Barnes et al. JOURNAL OF CHEMICAL PHYSICS
- Density Matrix Embedding: A Strong-Coupling Quantum Embedding Theory
- (2013) Gerald Knizia et al. Journal of Chemical Theory and Computation
- 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
- Benchmark Structures and Binding Energies of Small Water Clusters with Anharmonicity Corrections
- (2011) Berhane Temelso et al. JOURNAL OF PHYSICAL CHEMISTRY A
- The ORCA program system
- (2011) Frank Neese Wiley Interdisciplinary Reviews-Computational Molecular Science
- Theoretical study on icosahedral water clusters
- (2009) Oleksandr Loboda et al. CHEMICAL PHYSICS LETTERS
- Topological analysis of electron densities from Kohn-Sham and subsystem density functional theory
- (2008) Karin Kiewisch et al. JOURNAL OF CHEMICAL PHYSICS
- Embedding a multideterminantal wave function in an orbital-free environment
- (2008) Tomasz A. Wesołowski PHYSICAL REVIEW A
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