标题
Direct orbital selection for projection-based embedding
作者
关键词
-
出版物
JOURNAL OF CHEMICAL PHYSICS
Volume 150, Issue 21, Pages 214106
出版商
AIP Publishing
发表日期
2019-06-06
DOI
10.1063/1.5099007
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。- Automatic partition of orbital spaces based on singular value decomposition in the context of embedding theories
- (2019) Daniel Claudino et al. Journal of Chemical Theory and Computation
- 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 Wavefunction-in-DFT Embedding
- (2019) Sebastian J. R. Lee et al. ACCOUNTS OF CHEMICAL RESEARCH
- Automatic basis-set adaptation in projection-based embedding
- (2019) Moritz Bensberg et al. JOURNAL OF CHEMICAL PHYSICS
- 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
- Dual Basis Set Approach for Density Functional and Wave Function Embedding Schemes
- (2018) Bence Hégely et al. Journal of Chemical Theory and Computation
- Even-handed subsystem selection in projection-based embedding
- (2018) Matthew Welborn et al. JOURNAL OF CHEMICAL PHYSICS
- Subspace Density Matrix Functional Embedding Theory: Theory, Implementation, and Applications to Molecular Systems
- (2018) Xing Zhang et al. Journal of Chemical Theory and Computation
- 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
- Automated Construction of Molecular Active Spaces from Atomic Valence Orbitals
- (2017) Elvira R. Sayfutyarova 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
- The Delicate Balance of Static and Dynamic Electron Correlation
- (2016) Christopher J. Stein et al. Journal of Chemical Theory and Computation
- Automated Selection of Active Orbital Spaces
- (2016) Christopher J. Stein 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
- New Benchmark Set of Transition-Metal Coordination Reactions for the Assessment of Density Functionals
- (2014) Thomas Weymuth et al. Journal of Chemical Theory and Computation
- Density-Based Partitioning Methods for Ground-State Molecular Calculations
- (2014) Jonathan Nafziger et al. JOURNAL OF PHYSICAL CHEMISTRY A
- 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
- Intrinsic Atomic Orbitals: An Unbiased Bridge between Quantum Theory and Chemical Concepts
- (2013) Gerald Knizia 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
- Density Matrix Embedding: A Simple Alternative to Dynamical Mean-Field Theory
- (2012) Gerald Knizia et al. PHYSICAL REVIEW LETTERS
- Polarizable continuum model
- (2012) Benedetta Mennucci Wiley Interdisciplinary Reviews-Computational Molecular Science
- Quantum mechanical embedding theory based on a unique embedding potential
- (2011) Chen Huang et al. JOURNAL OF CHEMICAL PHYSICS
- Effect of the damping function in dispersion corrected density functional theory
- (2011) Stefan Grimme et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- The ONIOM method: its foundation and applications to metalloenzymes and photobiology
- (2011) Lung Wa Chung et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- The COSMO and COSMO-RS solvation models
- (2011) Andreas Klamt Wiley Interdisciplinary Reviews-Computational Molecular Science
- 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
- Exact nonadditive kinetic potentials for embedded density functional theory
- (2010) Jason D. Goodpaster et al. JOURNAL OF CHEMICAL PHYSICS
- 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
- Partition density-functional theory
- (2010) Peter Elliott et al. PHYSICAL REVIEW A
- QM/MM Methods for Biomolecular Systems
- (2009) Hans Martin Senn et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- An inversion technique for the calculation of embedding potentials
- (2008) O. Roncero et al. JOURNAL OF CHEMICAL PHYSICS
- Embedding a multideterminantal wave function in an orbital-free environment
- (2008) Tomasz A. Wesołowski PHYSICAL REVIEW A
Find Funding. Review Successful Grants.
Explore over 25,000 new funding opportunities and over 6,000,000 successful grants.
ExploreBecome a Peeref-certified reviewer
The Peeref Institute provides free reviewer training that teaches the core competencies of the academic peer review process.
Get Started