标题
Quantum system partitioning at the single-particle level
作者
关键词
-
出版物
JOURNAL OF CHEMICAL PHYSICS
Volume 149, Issue 18, Pages 184104
出版商
AIP Publishing
发表日期
2018-11-13
DOI
10.1063/1.5055942
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。- Diving for Accurate Structures in the Ocean of Molecular Systems with the Help of Spectroscopy and Quantum Chemistry
- (2018) Cristina Puzzarini et al. ACCOUNTS OF CHEMICAL RESEARCH
- Dissociation Energy of the Hydrogen Molecule at 10−9 Accuracy
- (2018) C.-F. Cheng et al. PHYSICAL REVIEW LETTERS
- Nonadiabatic Relativistic Correction to the Dissociation Energy of H2 , D2 , and HD
- (2018) Mariusz Puchalski et al. PHYSICAL REVIEW LETTERS
- Semiempirical molecular orbital models based on the neglect of diatomic differential overlap approximation
- (2018) Tamara Husch et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Embedded Mean-Field Theory with Block-Orthogonalized Partitioning
- (2017) Feizhi Ding et al. Journal of Chemical Theory and Computation
- Generalized Self-Energy Embedding Theory
- (2017) Tran Nguyen Lan et al. Journal of Physical Chemistry Letters
- Performance of Bootstrap Embedding for long-range interactions and 2D systems
- (2017) Nathan Ricke et al. MOLECULAR PHYSICS
- Py SCF: the Python-based simulations of chemistry framework
- (2017) Qiming Sun et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Bootstrap embedding: An internally consistent fragment-based method
- (2016) Matthew Welborn 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
- Local density approximation in site-occupation embedding theory
- (2016) Bruno Senjean et al. MOLECULAR PHYSICS
- Quantum Chemistry Meets Spectroscopy for Astrochemistry: Increasing Complexity toward Prebiotic Molecules
- (2015) Vincenzo Barone et al. ACCOUNTS OF CHEMICAL RESEARCH
- Frozen-Density Embedding Strategy for Multilevel Simulations of Electronic Structure
- (2015) Tomasz A. Wesolowski et al. CHEMICAL REVIEWS
- Communication: Towards ab initio self-energy embedding theory in quantum chemistry
- (2015) Tran Nguyen Lan et al. JOURNAL OF CHEMICAL PHYSICS
- Self-consistent embedding of density-matrix renormalization group wavefunctions in a density functional environment
- (2015) Thomas Dresselhaus et al. JOURNAL OF CHEMICAL PHYSICS
- Embedded Mean-Field Theory
- (2015) Mark E. Fornace et al. Journal of Chemical Theory and Computation
- On the exact formulation of multi-configuration density-functional theory: electron density versus orbitals occupation
- (2015) Emmanuel Fromager MOLECULAR PHYSICS
- Systematically improvable multiscale solver for correlated electron systems
- (2015) Alexei A. Kananenka et al. PHYSICAL REVIEW B
- Localization of Molecular Orbitals: From Fragments to Molecule
- (2014) Zhendong Li 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
- Electron correlation in solids via density embedding theory
- (2014) Ireneusz W. Bulik et al. JOURNAL OF CHEMICAL PHYSICS
- Communication: Active space decomposition with multiple sites: Density matrix renormalization group algorithm
- (2014) Shane M. Parker et al. JOURNAL OF CHEMICAL PHYSICS
- Accurate and systematically improvable density functional theory embedding for correlated wavefunctions
- (2014) Jason D. Goodpaster et al. JOURNAL OF CHEMICAL PHYSICS
- Quasi-diabatic States from Active Space Decomposition
- (2014) Shane M. Parker et al. Journal of Chemical Theory and Computation
- Density matrix embedding from broken symmetry lattice mean fields
- (2014) Ireneusz W. Bulik et al. PHYSICAL REVIEW B
- Communication: Active-space decomposition for molecular dimers
- (2013) Shane M. Parker 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
- Semiempirical quantum-chemical methods
- (2013) Walter Thiel Wiley Interdisciplinary Reviews-Computational Molecular Science
- 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
- Local relativistic exact decoupling
- (2012) Daoling Peng et al. JOURNAL OF CHEMICAL PHYSICS
- Local unitary transformation method for large-scale two-component relativistic calculations: Case for a one-electron Dirac Hamiltonian
- (2012) Junji Seino 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
- Two-Component Relativistic Calculations of Electric-Field Gradients Using Exact Decoupling Methods: Spin–orbit and Picture-Change Effects
- (2012) Jochen Autschbach et al. Journal of Chemical Theory and Computation
- MESMER: An Open-Source Master Equation Solver for Multi-Energy Well Reactions
- (2012) David R. Glowacki et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Density Matrix Embedding: A Simple Alternative to Dynamical Mean-Field Theory
- (2012) Gerald Knizia et al. PHYSICAL REVIEW LETTERS
- Exact decoupling of the relativistic Fock operator
- (2012) Daoling Peng et al. THEORETICAL CHEMISTRY ACCOUNTS
- Fragmentation Methods: A Route to Accurate Calculations on Large Systems
- (2011) Mark S. Gordon et al. CHEMICAL REVIEWS
- Relativistic Hamiltonians for Chemistry: A Primer
- (2011) Trond Saue CHEMPHYSCHEM
- Quantum mechanical embedding theory based on a unique embedding potential
- (2011) Chen Huang et al. JOURNAL OF CHEMICAL PHYSICS
- Scrutinizing the effects of polarization in QM/MM excited state calculations
- (2011) Kristian Sneskov et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- The density-matrix renormalization group in the age of matrix product states
- (2010) Ulrich Schollwöck ANNALS OF PHYSICS
- The complete active space SCF method in a fock-matrix-based super-CI formulation
- (2010) Björn O. Roos 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
- Excited States in Solution through Polarizable Embedding
- (2010) Jógvan Magnus Olsen 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
- Dual-level hierarchical scheme for linear-scaling divide-and-conquer correlation theory
- (2009) Masato Kobayashi et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Maximum locality in occupied and virtual orbital spaces using a least-change strategy
- (2009) Marcin Ziółkowski et al. JOURNAL OF CHEMICAL PHYSICS
- Relativistic all-electron molecular dynamics simulations
- (2009) Jens Thar et al. JOURNAL OF CHEMICAL PHYSICS
- The molecular mean-field approach for correlated relativistic calculations
- (2009) Jetze Sikkema et al. JOURNAL OF CHEMICAL PHYSICS
- 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
- A flexible implementation of frozen-density embedding for use in multilevel simulations
- (2007) Christoph R. Jacob et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
Find Funding. Review Successful Grants.
Explore over 25,000 new funding opportunities and over 6,000,000 successful grants.
ExploreCreate your own webinar
Interested in hosting your own webinar? Check the schedule and propose your idea to the Peeref Content Team.
Create Now