Accurate excited-state energetics by a combination of Monte Carlo sampling and equation-of-motion coupled-cluster computations
出版年份 2019 全文链接
标题
Accurate excited-state energetics by a combination of Monte Carlo sampling and equation-of-motion coupled-cluster computations
作者
关键词
-
出版物
JOURNAL OF CHEMICAL PHYSICS
Volume 150, Issue 11, Pages 111101
出版商
AIP Publishing
发表日期
2019-03-15
DOI
10.1063/1.5090346
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。- Communication: An efficient and accurate perturbative correction to initiator full configuration interaction quantum Monte Carlo
- (2018) Nick S. Blunt JOURNAL OF CHEMICAL PHYSICS
- Communication: Approaching exact quantum chemistry by cluster analysis of full configuration interaction quantum Monte Carlo wave functions
- (2018) J. Emiliano Deustua et al. JOURNAL OF CHEMICAL PHYSICS
- Stochastic coupled cluster theory: Efficient sampling of the coupled cluster expansion
- (2017) Charles J. C. Scott et al. JOURNAL OF CHEMICAL PHYSICS
- Density matrices in full configuration interaction quantum Monte Carlo: Excited states, transition dipole moments, and parallel distribution
- (2017) N. S. Blunt et al. JOURNAL OF CHEMICAL PHYSICS
- Stochastic multi-reference perturbation theory with application to the linearized coupled cluster method
- (2017) Guillaume Jeanmairet et al. JOURNAL OF CHEMICAL PHYSICS
- Adaptive Configuration Interaction for Computing Challenging Electronic Excited States with Tunable Accuracy
- (2017) Jeffrey B. Schriber et al. Journal of Chemical Theory and Computation
- Combining active-space coupled-cluster approaches with moment energy corrections via the CC(P;Q) methodology: connected quadruple excitations
- (2017) Nicholas P. Bauman et al. MOLECULAR PHYSICS
- Converging High-Level Coupled-Cluster Energetics by Monte Carlo Sampling and Moment Expansions
- (2017) J. Emiliano Deustua et al. PHYSICAL REVIEW LETTERS
- Understanding and improving the efficiency of full configuration interaction quantum Monte Carlo
- (2016) W. A. Vigor et al. JOURNAL OF CHEMICAL PHYSICS
- Linked coupled cluster Monte Carlo
- (2016) R. S. T. Franklin et al. JOURNAL OF CHEMICAL PHYSICS
- Developments in stochastic coupled cluster theory: The initiator approximation and application to the uniform electron gas
- (2016) James S. Spencer et al. JOURNAL OF CHEMICAL PHYSICS
- Communication: An adaptive configuration interaction approach for strongly correlated electrons with tunable accuracy
- (2016) Jeffrey B. Schriber et al. JOURNAL OF CHEMICAL PHYSICS
- A deterministic alternative to the full configuration interaction quantum Monte Carlo method
- (2016) Norm M. Tubman et al. JOURNAL OF CHEMICAL PHYSICS
- An excited-state approach within full configuration interaction quantum Monte Carlo
- (2015) N. S. Blunt et al. JOURNAL OF CHEMICAL PHYSICS
- Semi-stochastic full configuration interaction quantum Monte Carlo: Developments and application
- (2015) N. S. Blunt et al. JOURNAL OF CHEMICAL PHYSICS
- Benchmarking the completely renormalised equation-of-motion coupled-cluster approaches for vertical excitation energies
- (2015) Piotr Piecuch et al. MOLECULAR PHYSICS
- Doubly electron-attached and doubly ionised equation-of-motion coupled-cluster methods with full and active-space treatments of 4-particle–2-hole and 4-hole–2-particle excitations: the role of orbital choices
- (2014) Jun Shen et al. MOLECULAR PHYSICS
- Linear-scaling and parallelisable algorithms for stochastic quantum chemistry
- (2014) George H. Booth et al. MOLECULAR PHYSICS
- Performance of the completely renormalized equation-of-motion coupled-cluster method in calculations of excited-state potential cuts of water
- (2014) Jesse J. Lutz et al. Computational and Theoretical Chemistry
- Doubly electron-attached and doubly ionized equation-of-motion coupled-cluster methods with 4-particle–2-hole and 4-hole–2-particle excitations and their active-space extensions
- (2013) Jun Shen et al. JOURNAL OF CHEMICAL PHYSICS
- An explicitly correlated approach to basis set incompleteness in full configuration interaction quantum Monte Carlo
- (2012) George H. Booth et al. JOURNAL OF CHEMICAL PHYSICS
- Combining active-space coupled-cluster methods with moment energy corrections via the CC(P;Q) methodology, with benchmark calculations for biradical transition states
- (2012) Jun Shen et al. JOURNAL OF CHEMICAL PHYSICS
- Merging Active-Space and Renormalized Coupled-Cluster Methods via the CC(P;Q) Formalism, with Benchmark Calculations for Singlet–Triplet Gaps in Biradical Systems
- (2012) Jun Shen et al. Journal of Chemical Theory and Computation
- Biorthogonal moment expansions in coupled-cluster theory: Review of key concepts and merging the renormalized and active-space coupled-cluster methods
- (2011) Jun Shen et al. 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
- Calculation of properties with the coupled-cluster method
- (2010) Hendrik J. Monkhorst INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Communications: Survival of the fittest: Accelerating convergence in full configuration-interaction quantum Monte Carlo
- (2010) Deidre Cleland et al. JOURNAL OF CHEMICAL PHYSICS
- Active-space coupled-cluster methods
- (2010) Piotr Piecuch MOLECULAR PHYSICS
- Stochastic Coupled Cluster Theory
- (2010) Alex J. W. Thom PHYSICAL REVIEW LETTERS
- Left-eigenstate completely renormalized equation-of-motion coupled-cluster methods: Review of key concepts, extension to excited states of open-shell systems, and comparison with electron-attached and ionized approaches
- (2009) Piotr Piecuch et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Fermion Monte Carlo without fixed nodes: A game of life, death, and annihilation in Slater determinant space
- (2009) George H. Booth et al. JOURNAL OF CHEMICAL PHYSICS
Find Funding. Review Successful Grants.
Explore over 25,000 new funding opportunities and over 6,000,000 successful grants.
ExploreAsk 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