标题
Subsystem density-functional theory
作者
关键词
-
出版物
Wiley Interdisciplinary Reviews-Computational Molecular Science
Volume 4, Issue 4, Pages 325-362
出版商
Wiley
发表日期
2013-10-12
DOI
10.1002/wcms.1175
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。- Optimized unrestricted Kohn–Sham potentials from ab initio spin densities
- (2013) Katharina Boguslawski et al. JOURNAL OF CHEMICAL PHYSICS
- Bond energy decomposition analysis for subsystem density functional theory
- (2013) S. Maya Beyhan et al. JOURNAL OF CHEMICAL PHYSICS
- Direct determination of exciton couplings from subsystem time-dependent density-functional theory within the Tamm–Dancoff approximation
- (2013) Carolin König et al. JOURNAL OF CHEMICAL PHYSICS
- On the subsystem formulation of linear-response time-dependent DFT
- (2013) Michele Pavanello 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
- Protein Effects on the Optical Spectrum of the Fenna–Matthews–Olson Complex from Fully Quantum Chemical Calculations
- (2013) Carolin König et al. Journal of Chemical Theory and Computation
- State-Specific Embedding Potentials for Excitation-Energy Calculations
- (2013) Csaba Daday et al. Journal of Chemical Theory and Computation
- Quantum-Chemical Electron Densities of Proteins and of Selected Protein Sites from Subsystem Density Functional Theory
- (2013) Karin Kiewisch et al. Journal of Chemical Theory and Computation
- Exciton Coupling Mechanisms Analyzed with Subsystem TDDFT: Direct vs Pseudo Exchange Effects
- (2013) Carolin König et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Multiscale quantum/atomistic coupling using constrained density functional theory
- (2013) Xu Zhang et al. PHYSICAL REVIEW B
- Issues and challenges in orbital-free density functional calculations
- (2012) V.V. Karasiev et al. COMPUTER PHYSICS COMMUNICATIONS
- Real-time quantum chemistry
- (2012) Moritz P. Haag et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Spin in density-functional theory
- (2012) Christoph R. Jacob et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Calculation of electronic excitations using wave-function in wave-function frozen-density embedding
- (2012) Sebastian Höfener et al. JOURNAL OF CHEMICAL PHYSICS
- On the accuracy of frozen density embedding calculations with hybrid and orbital-dependent functionals for non-bonded interaction energies
- (2012) S. Laricchia et al. JOURNAL OF CHEMICAL PHYSICS
- Spin densities from subsystem density-functional theory: Assessment and application to a photosynthetic reaction center complex model
- (2012) Alisa Solovyeva et al. JOURNAL OF CHEMICAL PHYSICS
- 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
- Can orbital-free density functional theory simulate molecules?
- (2012) Junchao Xia et al. JOURNAL OF CHEMICAL PHYSICS
- Density functional theory embedding for correlated wavefunctions: Improved methods for open-shell systems and transition metal complexes
- (2012) Jason D. Goodpaster et al. JOURNAL OF CHEMICAL PHYSICS
- Linear Scaling Self-Consistent Field Calculations with Millions of Atoms in the Condensed Phase
- (2012) Joost VandeVondele et al. Journal of Chemical Theory and Computation
- A Simple, Exact Density-Functional-Theory Embedding Scheme
- (2012) Frederick R. Manby et al. Journal of Chemical Theory and Computation
- First-principles simulation of the absorption bands of fluorenone in zeolite L
- (2012) Xiuwen Zhou et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Pure-state noninteractingv-representability of electron densities from Kohn-Sham calculations with finite basis sets
- (2012) Piotr de Silva et al. PHYSICAL REVIEW A
- Potential-energy surfaces of local excited states from subsystem- and selective Kohn–Sham-TDDFT
- (2011) Arseny Kovyrshin et al. CHEMICAL PHYSICS
- Frozen density embedding calculations with the orbital-dependent localized Hartree–Fock Kohn–Sham potential
- (2011) S. Laricchia et al. CHEMICAL PHYSICS LETTERS
- Quantum mechanical modeling of electronic excitations in metal oxides: Magnesia as a prototype
- (2011) Dalal K. Kanan et al. CHEMICAL PHYSICS LETTERS
- Fragmentation Methods: A Route to Accurate Calculations on Large Systems
- (2011) Mark S. Gordon et al. CHEMICAL REVIEWS
- Constrained Density Functional Theory
- (2011) Benjamin Kaduk et al. CHEMICAL REVIEWS
- Quantum Chemical Description of Absorption Properties and Excited-State Processes in Photosynthetic Systems
- (2011) Carolin König et al. CHEMPHYSCHEM
- Response to “Comment on ‘Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds’” [J. Chem. Phys. 135, 027101 (2011)]
- (2011) Samuel Fux et al. JOURNAL OF CHEMICAL PHYSICS
- Comment on “Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds” [J. Chem. Phys. 132, 164101 (2010)]
- (2011) Tomasz A. Wesołowski JOURNAL OF CHEMICAL PHYSICS
- Unambiguous optimization of effective potentials in finite basis sets
- (2011) Christoph R. Jacob JOURNAL OF CHEMICAL PHYSICS
- Self-consistency in frozen-density embedding theory based calculations
- (2011) Francesco Aquilante et al. JOURNAL OF CHEMICAL PHYSICS
- Modelling charge transfer reactions with the frozen density embedding formalism
- (2011) Michele Pavanello et al. JOURNAL OF CHEMICAL PHYSICS
- Potential-functional embedding theory for molecules and materials
- (2011) Chen Huang et al. JOURNAL OF CHEMICAL PHYSICS
- Embedded density functional theory for covalently bonded and strongly interacting subsystems
- (2011) Jason D. Goodpaster 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
- 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
- Generalized Gradient Approximations of the Noninteracting Kinetic Energy from the Semiclassical Atom Theory: Rationalization of the Accuracy of the Frozen Density Embedding Theory for Nonbonded Interactions
- (2011) S. Laricchia et al. Journal of Chemical Theory and Computation
- Importance of the Intermolecular Pauli Repulsion in Embedding Calculations for Molecular Properties: The Case of Excitation Energies for a Chromophore in Hydrogen-Bonded Environments
- (2011) Georgios Fradelos et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Theoretical Spectroscopy of Astaxanthin in Crustacyanin Proteins: Absorption, Circular Dichroism, and Nuclear Magnetic Resonance
- (2011) Johannes Neugebauer et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Multi-scale modelling of solvatochromic shifts from frozen-density embedding theory with non-uniform continuum model of the solvent: the coumarin 153 case
- (2011) Xiuwen Zhou et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- First-principles calculation of electronic spectra of light-harvesting complex II
- (2011) Carolin König et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Semiclassical Neutral Atom as a Reference System in Density Functional Theory
- (2011) Lucian A. Constantin et al. PHYSICAL REVIEW LETTERS
- The ONIOM method: its foundation and applications to metalloenzymes and photobiology
- (2011) Lung Wa Chung et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- The empirical valence bond model: theory and applications
- (2011) Shina C. L. Kamerlin et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Density functional theory with London dispersion corrections
- (2011) Stefan Grimme Wiley Interdisciplinary Reviews-Computational Molecular Science
- Kinetics and energetics of electron transfer in reaction centers of the photosynthetic bacterium Roseiflexus castenholzii
- (2010) Aaron M. Collins et al. BIOCHIMICA ET BIOPHYSICA ACTA-BIOENERGETICS
- Embedding theory for excited states
- (2010) Yuriy G. Khait et al. JOURNAL OF CHEMICAL PHYSICS
- The weak covalent bond in NgAuF (Ng=Ar, Kr, Xe): A challenge for subsystem density functional theory
- (2010) S. Maya Beyhan et al. JOURNAL OF CHEMICAL PHYSICS
- Frozen density embedding with hybrid functionals
- (2010) S. Laricchia 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
- The Importance of Going beyond Coulombic Potential in Embedding Calculations for Molecular Properties: The Case of Iso-G for Biliverdin in Protein-Like Environment
- (2010) Georgios Fradelos et al. Journal of Chemical Theory and Computation
- Modeling Solvatochromic Shifts Using the Orbital-Free Embedding Potential at Statistically Mechanically Averaged Solvent Density
- (2010) Jakub W. Kaminski et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Density-orbital embedding theory
- (2010) O. V. Gritsenko et al. PHYSICAL REVIEW A
- Partition density-functional theory
- (2010) Peter Elliott et al. PHYSICAL REVIEW A
- Nonlocal orbital-free kinetic energy density functional for semiconductors
- (2010) Chen Huang et al. PHYSICAL REVIEW B
- 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
- Orbital-free effective embedding potential: Density-matrix functional theory case
- (2009) Katarzyna Pernal et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- On the calculation of general response properties in subsystem density functional theory
- (2009) Johannes Neugebauer JOURNAL OF CHEMICAL PHYSICS
- A density-division embedding potential inversion technique
- (2009) O. Roncero et al. JOURNAL OF CHEMICAL PHYSICS
- Condition on the Kohn–Sham kinetic energy and modern parametrization of the Thomas–Fermi density
- (2009) Donghyung Lee et al. JOURNAL OF CHEMICAL PHYSICS
- Performance of Kinetic Energy Functionals for Interaction Energies in a Subsystem Formulation of Density Functional Theory
- (2009) Andreas W. Götz et al. Journal of Chemical Theory and Computation
- Density Functional Partition Theory with Fractional Occupations
- (2009) Peter Elliott 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
- Analysis of electron density distributions from subsystem density functional theory applied to coordination bonds
- (2008) Samuel Fux et al. CHEMICAL PHYSICS LETTERS
- Fully nonlocal kinetic energy density functionals: A proposal and a general assessment for atomic systems
- (2008) David García-Aldea et al. JOURNAL OF CHEMICAL PHYSICS
- Hybrid ab initio Kohn-Sham density functional theory/frozen-density orbital-free density functional theory simulation method suitable for biological systems
- (2008) Miroslav Hodak et al. JOURNAL OF CHEMICAL PHYSICS
- Optimized effective potentials from arbitrary basis sets
- (2008) Tim Heaton-Burgess et al. JOURNAL OF CHEMICAL PHYSICS
- Topological analysis of electron densities from Kohn-Sham and subsystem density functional theory
- (2008) Karin Kiewisch et al. JOURNAL OF CHEMICAL PHYSICS
- Relation between exchange-only optimized potential and Kohn–Sham methods with finite basis sets, and effect of linearly dependent products of orbital basis functions
- (2008) Andreas Görling 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
- Extension of linear-scaling divide-and-conquer-based correlation method to coupled cluster theory with singles and doubles excitations
- (2008) Masato Kobayashi et al. JOURNAL OF CHEMICAL PHYSICS
- 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
- NMR Solvent Shifts of Acetonitrile from Frozen Density Embedding Calculations
- (2008) Rosa E. Bulo et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Photophysical Properties of Natural Light-Harvesting Complexes Studied by Subsystem Density Functional Theory
- (2008) Johannes Neugebauer JOURNAL OF PHYSICAL CHEMISTRY B
- 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
- 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
- Electronic structure analysis of self-consistent embedding theory for quantum/molecular mechanics simulations
- (2008) Xu Zhang et al. PHYSICAL REVIEW B
- Self-consistent atomic deformation method for application of density functional theory
- (2008) L. L. Boyer et al. PHYSICAL REVIEW B
- Advances in Correlated Electronic Structure Methods for Solids, Surfaces, and Nanostructures
- (2007) Patrick Huang et al. Annual Review of Physical Chemistry
- A flexible implementation of frozen-density embedding for use in multilevel simulations
- (2007) Christoph R. Jacob et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
Discover Peeref hubs
Discuss science. Find collaborators. Network.
Join a conversationAsk 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