ArticleJournal of chemical theory and computation2022
Stochastic Generalized Active Space Self-Consistent Field: Theory and Application.
Article in Journal of chemical theory and computation, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 16 papers.
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16 citing papers in PubMed.
- Stochastic Difference-Dedicated Configuration Interaction for Magnetic Exchange in Large Active Spaces.Journal of chemical theory and computation · 2026Article
- Spin-Adapted Restricted Open-Shell Hartree-Fock and Its Dynamic Correlation Extension.Journal of chemical theory and computation · 2026Article
- Stochastic-SplitGAS: A Quantum Monte Carlo Multi-Reference Perturbation Theory Based on the Imaginary-Time Evolution of Effective Hamiltonians.Journal of chemical theory and computation · 2025Article
- Numerically exact configuration interaction at quadrillion-determinant scale.Nature communications · 2025Article
- QCMaquis 4.0: Multipurpose Electronic, Vibrational, and Vibronic Structure and Dynamics Calculations with the Density Matrix Renormalization Group.The journal of physical chemistry. A · 2025Article
- Prediction ofInternational journal of molecular sciences · 2025Article
- FCIQMC-CASPT2 with Imaginary-Time-Averaged Wave Functions.Journal of chemical theory and computation · 2025Article
- Fighting Noise with Noise: A Stochastic Projective Quantum Eigensolver.Journal of chemical theory and computation · 2024Article
- Toward a Stochastic Complete Active Space Second-Order Perturbation Theory.The journal of physical chemistry. A · 2024Article
- Exploiting Locality in Full Configuration Interaction Quantum Monte Carlo for Fast Excitation Generation.Journal of chemical theory and computation · 2023Article
- The OpenMolcasJournal of chemical theory and computation · 2023Article
- Magnetic Interactions in a [Co(II)Journal of chemical theory and computation · 2023Article
- Comparison of the Performance of Density Functional Methods for the Description of Spin States and Binding Energies of Porphyrins.Molecules (Basel, Switzerland) · 2023Article
- Electron Correlation in the Iron(II) Porphyrin by Natural Orbital Functional Approximations.Journal of chemical theory and computation · 2023Article
- 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
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4 authors.
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Abstract
An algorithm to perform stochastic generalized active space calculations, Stochastic-GAS, is presented, that uses the Slater determinant based FCIQMC algorithm as configuration interaction eigensolver. Stochastic-GAS allows the construction and stochastic optimization of preselected truncated configuration interaction wave functions, either to reduce the computational costs of large active space wave function optimizations, or to probe the role of specific electron correlation pathways. As for the conventional GAS procedure, the preselection of the truncated wave function is based on the selection of multiple active subspaces while imposing restrictions on the interspace excitations. Both local and cumulative minimum and maximum occupation number constraints are supported by Stochastic-GAS. The occupation number constraints are efficiently encoded in precomputed probability distributions, using the precomputed heat bath algorithm, which removes nearly all runtime overhead of GAS. This strategy effectively allows the FCIQMC dynamics to
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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.