Subsystem density-functional theory: A reliable tool for spin-density based properties
出版年份 2022 全文链接
标题
Subsystem density-functional theory: A reliable tool for spin-density based properties
作者
关键词
-
出版物
JOURNAL OF CHEMICAL PHYSICS
Volume 157, Issue 13, Pages 130902
出版商
AIP Publishing
发表日期
2022-10-06
DOI
10.1063/5.0103091
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。- Employing Pseudopotentials to Tackle Excited-State Electron Spill-Out in Frozen Density Embedding Calculations
- (2022) Robert S. Treß et al. Journal of Chemical Theory and Computation
- Solvation Free Energies in Subsystem Density Functional Theory
- (2022) Moritz Bensberg et al. Journal of Chemical Theory and Computation
- The Seamless Connection of Local and Collective Excited States in Subsystem Time-Dependent Density Functional Theory
- (2022) Johannes Tölle et al. Journal of Physical Chemistry Letters
- The photodissociation of solvated cyclopropanone and its hydrate explored via non-adiabatic molecular dynamics using ΔSCF
- (2022) Eva Vandaele et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Robust ΔSCF calculations with direct energy functional minimization methods and STEP for molecules and materials
- (2022) Chandan Kumar et al. JOURNAL OF CHEMICAL PHYSICS
- Improving Results by Improving Densities: Density-Corrected Density Functional Theory
- (2022) Eunji Sim et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Combining wavefunction frozen-density embedding with one-dimensional periodicity
- (2021) Karin Fink et al. JOURNAL OF CHEMICAL PHYSICS
- ΔSCF with Subsystem Density Embedding for Efficient Nonadiabatic Molecular Dynamics in Condensed-Phase Systems
- (2021) Momir Mališ et al. Journal of Chemical Theory and Computation
- Photo-CIDNP in Solid State
- (2021) Jörg Matysik et al. APPLIED MAGNETIC RESONANCE
- Spin contamination in MP2 and CC2, a surprising issue
- (2021) Marios-Petros Kitsaras et al. JOURNAL OF CHEMICAL PHYSICS
- Theoretical Assessment of Hinge-Type Models for Electron Donors in Reaction Centers of Photosystems I and II as well as of Purple Bacteria
- (2021) Denis G. Artiukhin et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Pragmatic Improvement of Magnetic Exchange Couplings from Subsystem Density-Functional Theory through Orthogonalization of Subsystem Orbitals
- (2021) Anja Massolle et al. Journal of Physical Chemistry C
- Inverse Kohn–Sham Density Functional Theory: Progress and Challenges
- (2021) Yuming Shi et al. Journal of Physical Chemistry Letters
- Multi-state formulation of the frozen-density embedding quasi-diabatization approach
- (2021) Patrick Eschenbach et al. JOURNAL OF CHEMICAL PHYSICS
- Lessons from intramolecular singlet fission with covalently bound chromophores
- (2020) Nadezhda V. Korovina et al. JOURNAL OF CHEMICAL PHYSICS
- The density matrix renormalization group in chemistry and molecular physics: Recent developments and new challenges
- (2020) Alberto Baiardi et al. JOURNAL OF CHEMICAL PHYSICS
- Analysis of environment response effects on excitation energies within subsystem-based time-dependent density-functional theory
- (2020) Linus Scholz et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Approximate versus Exact Embedding for Chiroptical Properties: Reconsidering Failures in Potential and Response
- (2020) Niklas Niemeyer et al. Journal of Chemical Theory and Computation
- Computational Investigation of the Spin-Density Asymmetry in Photosynthetic Reaction Center Models from First Principles
- (2020) Denis G. Artiukhin et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Modern quantum chemistry with [Open]Molcas
- (2020) Francesco Aquilante et al. JOURNAL OF CHEMICAL PHYSICS
- Excited state diabatization on the cheap using DFT: Photoinduced electron and hole transfer
- (2020) Yuezhi Mao et al. JOURNAL OF CHEMICAL PHYSICS
- Exact subsystem time-dependent density-functional theory
- (2019) Johannes Tölle et al. JOURNAL OF CHEMICAL PHYSICS
- Inter-subsystem charge-transfer excitations in exact subsystem time-dependent density-functional theory
- (2019) Johannes Tölle et al. JOURNAL OF CHEMICAL PHYSICS
- Accurate and efficient DFT-based diabatization for hole and electron transfer using absolutely localized molecular orbitals
- (2019) Yuezhi Mao et al. JOURNAL OF CHEMICAL PHYSICS
- OpenMolcas: From Source Code to Insight
- (2019) Ignacio Fdez. Galván et al. Journal of Chemical Theory and Computation
- Absolutely Localized Projection-Based Embedding for Excited States
- (2019) Xuelan Wen et al. Journal of Chemical Theory and Computation
- The charger transfer electronic coupling in diabatic perspective: A multi-state density functional theory study
- (2018) Xinwei Guo et al. CHEMICAL PHYSICS LETTERS
- Influence of the protein and DFT method on the broken-symmetry and spin states in nitrogenase
- (2018) Lili Cao et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Low-lying excited states by constrained DFT
- (2018) Pablo Ramos et al. JOURNAL OF CHEMICAL PHYSICS
- Kohn-Sham potentials from electron densities using a matrix representation within finite atomic orbital basis sets
- (2018) Xing Zhang et al. JOURNAL OF CHEMICAL PHYSICS
- Frozen-density embedding as a quasi-diabatization tool: Charge-localized states for spin-density calculations
- (2018) Denis G. Artiukhin 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
- Chemical Tuning of Magnetic Exchange Couplings Using Broken-Symmetry Density Functional Theory
- (2018) Grégoire David et al. INORGANIC CHEMISTRY
- Accurate embedding through potential reconstruction: A comparison of different strategies
- (2018) David Schnieders et al. JOURNAL OF CHEMICAL PHYSICS
- Geometry Optimizations in a Subsystem Density Functional Theory Formalism: A Benchmark Study
- (2018) Kevin Klahr et al. Journal of Chemical Theory and Computation
- Correcting density-driven errors in projection-based embedding
- (2017) Robert C. R. Pennifold et al. JOURNAL OF CHEMICAL PHYSICS
- Density matrix renormalization group (DMRG) method as a common tool for large active-space CASSCF/CASPT2 calculations
- (2017) Naoki Nakatani 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
- Quantum Chemical Spin Densities for Radical Cations of Photosynthetic Pigment Models
- (2017) Denis G. Artiukhin et al. PHOTOCHEMISTRY AND PHOTOBIOLOGY
- Avoiding fractional electrons in subsystem DFT based ab-initio molecular dynamics yields accurate models for liquid water and solvated OH radical
- (2016) Alessandro Genova et al. JOURNAL OF CHEMICAL PHYSICS
- First time combination of frozen density embedding theory with the algebraic diagrammatic construction scheme for the polarization propagator of second order
- (2016) Stefan Prager et al. JOURNAL OF CHEMICAL PHYSICS
- Exact density functional and wave function embedding schemes based on orbital localization
- (2016) Bence Hégely et al. JOURNAL OF CHEMICAL PHYSICS
- Wave Function Frozen-Density Embedding: Coupled Excitations
- (2016) Sebastian Höfener et al. Journal of Chemical Theory and Computation
- Benchmarking Electron Densities and Electrostatic Potentials of Proteins from the Three-Partition Frozen Density Embedding Method
- (2016) Albrecht Goez et al. Journal of Chemical Theory and Computation
- Hyperfine Coupling Constants from Internally Contracted Multireference Perturbation Theory
- (2016) Toru Shiozaki et al. Journal of Chemical Theory and Computation
- Multistate Density Functional Theory for Effective Diabatic Electronic Coupling
- (2016) Haisheng Ren et al. Journal of Physical Chemistry Letters
- Including protein density relaxation effects in first-principles embedding calculations of cofactor excitation energies
- (2016) Albrecht Goez et al. MOLECULAR PHYSICS
- Constrained subsystem density functional theory
- (2016) Pablo Ramos et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Black-box determination of temperature-dependent susceptibilities for crystalline organic radicals with complex magnetic topologies
- (2016) Thomas Dresselhaus et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- The quest for rationalizing the magnetism in purely organic semiquinone-bridged bisdithiazolyl molecular magnets
- (2016) Maria Fumanal et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- π-Stacked structure of thiadiazolo-fused benzotriazinyl radical: Crystal structure and magnetic properties
- (2015) Youhei Miura et al. CHEMICAL PHYSICS LETTERS
- Mixed Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulations of Biological Systems in Ground and Electronically Excited States
- (2015) Elizabeth Brunk et al. CHEMICAL REVIEWS
- The ab-initio density matrix renormalization group in practice
- (2015) Roberto Olivares-Amaya et al. JOURNAL OF CHEMICAL PHYSICS
- Communication: CDFT-CI couplings can be unreliable when there is fractional charge transfer
- (2015) Michael G. Mavros et al. JOURNAL OF CHEMICAL PHYSICS
- Performance of Frozen Density Embedding for Modeling Hole Transfer Reactions
- (2015) Pablo Ramos et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Beyond Shockley–Queisser: Molecular Approaches to High-Efficiency Photovoltaics
- (2015) Murad J. Y. Tayebjee et al. Journal of Physical Chemistry Letters
- Improved DFT Potential Energy Surfaces via Improved Densities
- (2015) Min-Cheol Kim et al. Journal of Physical Chemistry Letters
- An efficient initial guess formation of broken-symmetry solutions by using localized natural orbitals
- (2014) Mitsuo Shoji et al. CHEMICAL PHYSICS LETTERS
- Ions in solution: Density corrected density functional theory (DC-DFT)
- (2014) Min-Cheol Kim et al. JOURNAL OF CHEMICAL PHYSICS
- Complete active space second-order perturbation theory with cumulant approximation for extended active-space wavefunction from density matrix renormalization group
- (2014) Yuki Kurashige et al. JOURNAL OF CHEMICAL PHYSICS
- Electronic couplings for molecular charge transfer: Benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculations
- (2014) Adam Kubas et al. JOURNAL OF CHEMICAL PHYSICS
- Raman spectra from ab initio molecular dynamics and its application to liquid S-methyloxirane
- (2014) Sandra Luber et al. JOURNAL OF CHEMICAL PHYSICS
- Describing long-range charge-separation processes with subsystem density-functional theory
- (2014) Alisa Solovyeva et al. JOURNAL OF CHEMICAL PHYSICS
- Quantifying Environmental Effects on the Decay of Hole Transfer Couplings in Biosystems
- (2014) Pablo Ramos et al. Journal of Chemical Theory and Computation
- Toward Reliable Prediction of Hyperfine Coupling Constants Using Ab Initio Density Matrix Renormalization Group Method: Diatomic 2Σ and Vinyl Radicals as Test Cases
- (2014) Tran Nguyen Lan et al. Journal of Chemical Theory and Computation
- Modeling environment effects on pigment site energies: Frozen density embedding with fully quantum-chemical protein densities
- (2014) Albrecht Goez et al. Computational and Theoretical Chemistry
- Solvatochromic shifts from coupled-cluster theory embedded in density functional theory
- (2013) Sebastian Höfener 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
- 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
- Calculating Hyperfine Couplings in Large Ionic Crystals Containing Hundreds of QM Atoms: Subsystem DFT Is the Key
- (2013) Ruslan Kevorkyants et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Subsystem density-functional theory
- (2013) Christoph R. Jacob et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Calculation of electronic excitations using wave-function in wave-function frozen-density embedding
- (2012) Sebastian Höfener 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
- Accurate ab Initio Spin Densities
- (2012) Katharina Boguslawski et al. Journal of Chemical Theory and Computation
- The Third Dimension of a More O’Ferrall–Jencks Diagram for Hydrogen Atom Transfer in the Isoelectronic Hydrogen Exchange Reactions of (PhX)2H• with X = O, NH, and CH2
- (2012) Alessandro Cembran 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
- Thermodynamic Limit of Exciton Fission Solar Cell Efficiency
- (2012) Murad J. Y. Tayebjee et al. Journal of Physical Chemistry Letters
- Avogadro: an advanced semantic chemical editor, visualization, and analysis platform
- (2012) Marcus D Hanwell et al. Journal of Cheminformatics
- The Density Matrix Renormalization Group in Quantum Chemistry
- (2011) Garnet Kin-Lic Chan et al. Annual Review of Physical Chemistry
- Constrained Density Functional Theory
- (2011) Benjamin Kaduk et al. CHEMICAL REVIEWS
- Calculation of microscopic exchange interactions and modelling of macroscopic magnetic properties in molecule-based magnets
- (2011) J. J. Novoa et al. CHEMICAL SOCIETY REVIEWS
- Quantum Chemical Description of Absorption Properties and Excited-State Processes in Photosynthetic Systems
- (2011) Carolin König et al. CHEMPHYSCHEM
- Förster Energy Transfer Theory as Reflected in the Structures of Photosynthetic Light-Harvesting Systems
- (2011) Melih Şener et al. CHEMPHYSCHEM
- The CASSCF method: A perspective and commentary
- (2011) Jeppe Olsen INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Modelling charge transfer reactions with the frozen density embedding formalism
- (2011) Michele Pavanello et al. JOURNAL OF CHEMICAL PHYSICS
- Second-order perturbation theory with a density matrix renormalization group self-consistent field reference function: Theory and application to the study of chromium dimer
- (2011) Yuki Kurashige et al. JOURNAL OF CHEMICAL PHYSICS
- Quadratically convergent algorithm for orbital optimization in the orbital-optimized coupled-cluster doubles method and in orbital-optimized second-order Møller-Plesset perturbation theory
- (2011) Uğur Bozkaya 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
- Magnetic exchange couplings from constrained density functional theory: An efficient approach utilizing analytic derivatives
- (2011) Jordan J. Phillips et al. JOURNAL OF CHEMICAL PHYSICS
- Exciton/Charge-Transfer Electronic Couplings in Organic Semiconductors
- (2011) Seth Difley et al. Journal of Chemical Theory and Computation
- Can DFT Accurately Predict Spin Densities? Analysis of Discrepancies in Iron Nitrosyl Complexes
- (2011) Katharina Boguslawski et al. Journal of Chemical Theory and Computation
- Crystal structure of oxygen-evolving photosystem II at a resolution of 1.9 Å
- (2011) Yasufumi Umena et al. NATURE
- The Diabatic Picture of Electron Transfer, Reaction Barriers, and Molecular Dynamics
- (2010) Troy Van Voorhis et al. Annual Review of Physical Chemistry
- Singlet Fission
- (2010) Millicent B. Smith et al. CHEMICAL REVIEWS
- Fast generation of broken-symmetry states in a large system including multiple iron-sulfur assemblies: Investigation of QM/MM energies, clusters charges, and spin populations
- (2010) Claudio Greco et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- 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
- 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
- Correlated ab Initio Spin Densities for Larger Molecules: Orbital-Optimized Spin-Component-Scaled MP2 Method
- (2010) Simone Kossmann et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Electronic Structure of Selected {FeNO}7Complexes in Heme and Non-Heme Architectures: A Density Functional and Multireference ab Initio Study
- (2010) Mariusz Radoń et al. JOURNAL OF PHYSICAL CHEMISTRY B
- The Density Matrix Renormalization Group Algorithm in Quantum Chemistry
- (2010) Konrad Heinrich Marti et al. ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS
- Magnetic and Spectroscopic Properties of Mixed Valence Manganese(III,IV) Dimers: A Systematic Study Using Broken Symmetry Density Functional Theory
- (2009) Maylis Orio et al. INORGANIC CHEMISTRY
- Restrained optimization of broken-symmetry determinants
- (2009) Carmen Herrmann et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Approximated electron repulsion integrals: Cholesky decomposition versus resolution of the identity methods
- (2009) Florian Weigend et al. JOURNAL OF CHEMICAL PHYSICS
- Constrained density functional theory based configuration interaction improves the prediction of reaction barrier heights
- (2009) Qin Wu 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
- Assessment of Orbital-Optimized, Spin-Component Scaled Second-Order Many-Body Perturbation Theory for Thermochemistry and Kinetics
- (2009) Frank Neese et al. Journal of Chemical Theory and Computation
- Block-Localized Density Functional Theory (BLDFT), Diabatic Coupling, and Their Use in Valence Bond Theory for Representing Reactive Potential Energy Surfaces
- (2009) Alessandro Cembran et al. Journal of Chemical Theory and Computation
- Excited-state spin-contamination in time-dependent density-functional theory for molecules with open-shell ground states
- (2009) Andrei Ipatov et al. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
- Theory of excitation energy transfer: from structure to function
- (2009) Thomas Renger PHOTOSYNTHESIS RESEARCH
- 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
- An Effective Hamiltonian Molecular Orbital-Valence Bond (MOVB) Approach for Chemical Reactions as Applied to the Nucleophilic Substitution Reaction of Hydrosulfide Ion and Chloromethane
- (2008) Lingchun Song et al. Journal of Chemical Theory and Computation
- Consequences of Spin Contamination in Unrestricted Calculations on Open-Shell Species: Effect of Hartree−Fock and Møller−Plesset Contributions in Hybrid and Double-Hybrid Density Functional Theory Approaches†
- (2008) Ambili S. Menon et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Half-metallic graphene nanodots: A comprehensive first-principles theoretical study
- (2008) Oded Hod et al. PHYSICAL REVIEW B
- Insights into Current Limitations of Density Functional Theory
- (2008) A. J. Cohen et al. SCIENCE
Find Funding. Review Successful Grants.
Explore over 25,000 new funding opportunities and over 6,000,000 successful grants.
ExplorePublish 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 More