ArticleJournal of chemical theory and computation2020
FCIQMC-Tailored Distinguishable Cluster Approach.
Article in Journal of chemical theory and computation, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
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Who cites it
8 citing papers in PubMed.
- Striking the right balance of encoding electron correlation in the Hamiltonian and the wavefunction ansatz.Faraday discussions · 2024Article
- Complete Active Space Iterative Coupled Cluster Theory.The journal of physical chemistry. A · 2024Article
- Renormalized Internally Contracted Multireference Coupled Cluster with Perturbative Triples.Journal of chemical theory and computation · 2024Article
- FCIQMC-Tailored Distinguishable Cluster Approach: Open-Shell Systems.Journal of chemical theory and computation · 2022Article
- Spin Purification in Full-CI Quantum Monte Carlo via a First-Order Penalty Approach.The journal of physical chemistry. A · 2022Article
- Stochastic Generalized Active Space Self-Consistent Field: Theory and Application.Journal of chemical theory and computation · 2022Article
- The Sign Problem in Density Matrix Quantum Monte Carlo.Journal of chemical theory and computation · 2021Article
- Spin-Conserved and Spin-Flip Optical Excitations from the Bethe-Salpeter Equation Formalism.Journal of chemical theory and computation · 2021Article
Corrections and comments
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Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The tailored approach is applied to the distinguishable cluster method together with a stochastic FCI solver (FCIQMC). It is demonstrated that the new method is more accurate than the corresponding tailored coupled cluster and the pure distinguishable cluster methods. An F12 correction for tailored methods and FCIQMC is introduced, which drastically improves the basis set convergence. A new black-box approach to define the active space using the natural orbitals from the distinguishable cluster is evaluated and found to be a convenient alternative to the usual CASSCF approach.
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Registered trials
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