标题
Part and whole in wavefunction/DFT embedding
作者
关键词
Density-based embedding, Hybrid methods, Wavefunction/DFT embedding
出版物
THEORETICAL CHEMISTRY ACCOUNTS
Volume 134, Issue 8, Pages -
出版商
Springer Nature
发表日期
2015-07-23
DOI
10.1007/s00214-015-1697-4
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。- Frozen-Density Embedding Strategy for Multilevel Simulations of Electronic Structure
- (2015) Tomasz A. Wesolowski et al. CHEMICAL REVIEWS
- Self-consistent embedding of density-matrix renormalization group wavefunctions in a density functional environment
- (2015) Thomas Dresselhaus et al. JOURNAL OF CHEMICAL PHYSICS
- Embedded Correlated Wavefunction Schemes: Theory and Applications
- (2014) Florian Libisch et al. ACCOUNTS OF CHEMICAL RESEARCH
- Wavefunction in Density Functional Theory Embedding for Excited States: Which Wavefunctions, which Densities?
- (2014) Csaba Daday et al. CHEMPHYSCHEM
- Embedding potentials for excited states of embedded species
- (2014) Tomasz A. Wesolowski JOURNAL OF CHEMICAL PHYSICS
- Describing long-range charge-separation processes with subsystem density-functional theory
- (2014) Alisa Solovyeva 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
- State-Specific Embedding Potentials for Excitation-Energy Calculations
- (2013) Csaba Daday et al. Journal of Chemical Theory and Computation
- Accuracy of Quantum Chemical Methods for Large Noncovalent Complexes
- (2013) Robert Sedlak et al. Journal of Chemical Theory and Computation
- 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
- Exact non-additive kinetic potentials in realistic chemical systems
- (2012) Piotr de Silva et al. JOURNAL OF CHEMICAL PHYSICS
- Molecular properties via a subsystem density functional theory formulation: A common framework for electronic embedding
- (2012) Sebastian Höfener et al. JOURNAL OF CHEMICAL PHYSICS
- A Simple, Exact Density-Functional-Theory Embedding Scheme
- (2012) Frederick R. Manby et al. Journal of Chemical Theory and Computation
- Quantum mechanical modeling of electronic excitations in metal oxides: Magnesia as a prototype
- (2011) Dalal K. Kanan et al. CHEMICAL PHYSICS LETTERS
- Modelling charge transfer reactions with the frozen density embedding formalism
- (2011) Michele Pavanello et al. JOURNAL OF CHEMICAL PHYSICS
- Quantum mechanical embedding theory based on a unique embedding potential
- (2011) Chen Huang et al. JOURNAL OF CHEMICAL PHYSICS
- PyADF - A scripting framework for multiscale quantum chemistry
- (2011) Christoph R. Jacob 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
- Embedding theory for excited states
- (2010) Yuriy G. Khait et al. JOURNAL OF CHEMICAL PHYSICS
- 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 Subsystem TDDFT Approach for Solvent Screening Effects on Excitation Energy Transfer Couplings
- (2010) Johannes Neugebauer et al. Journal of Chemical Theory and Computation
- 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
- Subsystem-Based Theoretical Spectroscopy of Biomolecules and Biomolecular Assemblies
- (2009) Johannes Neugebauer CHEMPHYSCHEM
- Linearized orbital-free embedding potential in self-consistent calculations
- (2009) Marcin Dułak et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Density Functional Partition Theory with Fractional Occupations
- (2009) Peter Elliott et al. Journal of Chemical Theory and Computation
- MOLCAS 7: The Next Generation
- (2009) Francesco Aquilante et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Analysis of multi-configuration density functional theory methods: theory and model application to bond-breaking
- (2009) Yair Kurzweil et al. MOLECULAR PHYSICS
- Multiconfiguration optimized effective potential method for a density-functional treatment of static correlation
- (2008) Martin Weimer et al. JOURNAL OF CHEMICAL PHYSICS
- Orbital-free effective embedding potential at nuclear cusps
- (2008) Juan Maria Garcia Lastra et al. JOURNAL OF CHEMICAL PHYSICS
- An inversion technique for the calculation of embedding potentials
- (2008) O. Roncero et al. JOURNAL OF CHEMICAL PHYSICS
- Quantifying Free Energy Profiles of Proton Transfer Reactions in Solution and Proteins by Using a Diabatic FDFT Mapping
- (2008) Yun Xiang et al. JOURNAL OF PHYSICAL CHEMISTRY B
- The energy-differences based exact criterion for testing approximations to the functional for the kinetic energy of non-interacting electrons
- (2008) Yves A Bernard et al. Journal of Physics A-Mathematical and Theoretical
- Calculation of local excitations in large systems by embedding wave-function theory in density-functional theory
- (2008) André Severo Pereira Gomes et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Embedding a multideterminantal wave function in an orbital-free environment
- (2008) Tomasz A. Wesołowski PHYSICAL REVIEW A
- A flexible implementation of frozen-density embedding for use in multilevel simulations
- (2007) Christoph R. Jacob et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
Publish scientific posters with Peeref
Peeref publishes scientific posters from all research disciplines. Our Diamond Open Access policy means free access to content and no publication fees for authors.
Learn MoreFind the ideal target journal for your manuscript
Explore over 38,000 international journals covering a vast array of academic fields.
Search