ArticleJournal of chemical theory and computation2021
Spin-Pure Stochastic-CASSCF via GUGA-FCIQMC Applied to Iron-Sulfur Clusters.
Article in Journal of chemical theory and computation, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 22 papers.
What it found
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Who cites it
22 citing papers in PubMed.
- Selecting Optimal Unrestricted Hartree-Fock Trial Wave Functions for Phaseless Auxiliary-Field Quantum Monte Carlo: Accuracy and Limitations in Modeling Three Iron-Sulfur Clusters.Journal of chemical theory and computation · 2026Article
- Localized sample-based quantum diagonalization for strongly correlated chemistry.Proceedings of the National Academy of Sciences of the United States of America · 2026Article
- 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
- Geometric Direct Minimization for Low-Spin Restricted Open-Shell Hartree-Fock Theory.Journal of chemical theory and computation · 2025Article
- Combining Strongly Orthogonal Geminals with Explicitly Correlated Corrections.Journal of chemical theory and computation · 2025Article
- Analytical SA-HCISCF Nuclear Gradients from Spin-Adapted Heat-Bath Configuration Interaction.Journal of chemical theory and computation · 2025Article
- Effective Hamiltonians from Spin-Adapted Configuration Interaction.Journal of chemical theory and computation · 2025Article
- Restricted Open-Shell Hartree-Fock Method for a General Configuration State Function Featuring Arbitrarily Complex Spin-Couplings.The journal of physical chemistry. A · 2024Article
- Toward Real Chemical Accuracy on Current Quantum Hardware Through the Transcorrelated Method.Journal of chemical theory and computation · 2024Article
- Distributed Implementation of Full Configuration Interaction for One Trillion Determinants.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
- Excited States, Symmetry Breaking, and Unphysical Solutions in State-Specific CASSCF Theory.The journal of physical chemistry. A · 2023Article
- Magnetic Interactions in a [Co(II)Journal of chemical theory and computation · 2023Article
- Measuring Electron Correlation: The Impact of Symmetry and Orbital Transformations.Journal of chemical theory and computation · 2023Review
- Nonlinear Molecular Electronic Spectroscopy via MCTDH Quantum Dynamics: From Exact to Approximate Expressions.Journal of chemical theory and computation · 2023Article
- Resolution of Electronic States in Heisenberg Cluster Models within the Unitary Group Approach.Journal of chemical theory and computation · 2023Article
Corrections and comments
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Authors and funding
5 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
In this work, we demonstrate how to efficiently compute the one- and two-body reduced density matrices within the
Identifiers
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Registered trials
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.