ArticleJournal of chemical theory and computation2020
Compression of Spin-Adapted Multiconfigurational Wave Functions in Exchange-Coupled Polynuclear Spin Systems.
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 23 papers.
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Who cites it
23 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
- 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
- A Graph-Based Algorithm for Computing Matrix Elements of Arbitrary Operators between Configuration State Functions.The journal of physical chemistry. A · 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
- A Genetic Algorithm Approach for Compact Wave Function Representations in Spin-Adapted Bases.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
- Treating Spin-Orbit Coupling and Spin-Spin Coupling in the Framework of the Iterative Configuration Expansion Selected CI.Journal of chemical theory and computation · 2025Article
- Configuration Weights in Coupled-Cluster Theory.The journal of physical chemistry. A · 2025Article
- FCIQMC-CASPT2 with Imaginary-Time-Averaged Wave Functions.Journal of chemical theory and computation · 2025Article
- Effective Hamiltonians from Spin-Adapted Configuration Interaction.Journal of chemical theory and computation · 2025Article
- Excitonic Configuration Interaction: Going Beyond the Frenkel Exciton Model.Journal of chemical theory and computation · 2024Article
- Toward Real Chemical Accuracy on Current Quantum Hardware Through the Transcorrelated Method.Journal of chemical theory and computation · 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
- Measuring Electron Correlation: The Impact of Symmetry and Orbital Transformations.Journal of chemical theory and computation · 2023Review
- Resolution of Electronic States in Heisenberg Cluster Models within the Unitary Group Approach.Journal of chemical theory and computation · 2023Article
- 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
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Authors and funding
3 authors.
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No grant is acknowledged in the PubMed record.
Abstract
We present a protocol based on unitary transformations of molecular orbitals to reduce the number of nonvanishing coefficients of spin-adapted configuration interaction expansions. Methods that exploit the sparsity of the Hamiltonian matrix and compactness of its eigensolutions, such as the full configuration interaction quantum Monte Carlo (FCIQMC) algorithm in its spin-adapted implementation, are well suited to this protocol. The wave function compression resulting from this approach is particularly attractive for antiferromagnetically coupled polynuclear spin systems, such as transition-metal cubanes in biocatalysis, and Mott and charge-transfer insulators in solid-state physics. Active space configuration interaction calculations on N
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