ArticleJournal of chemical theory and computation2017
Multireference Perturbation Theory with Cholesky Decomposition for the Density Matrix Renormalization Group.
Article in Journal of chemical theory and computation, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 15 papers.
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Who cites it
15 citing papers in PubMed.
- An Uncontracted Epstein-Nesbet Perturbation Theory Approximation to SC-NEVPT2 Based on Spin-Pure Selected CI Wave Functions.Journal of chemical theory and computation · 2026Article
- Neural Quantum States Based on Selected Configurations.The journal of physical chemistry letters · 2026Article
- Combining Density Functional Embedding Theory and DMRG-NEVPT2 to Treat Large Active Spaces: Addressing Electronic Structure Complexity in Single-Atom Alloys.Journal of chemical theory and computation · 2026Article
- DMRG/FQ: A Polarizable Embedding Approach Combining Density Matrix Renormalization Group and Fluctuating Charges.Journal of chemical theory and computation · 2026Article
- Perspective on Many-Body Methods for Molecular Polaritonic Systems.Journal of chemical theory and computation · 2025Review
- 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
- Approximation to Second Order N-Electron Valence State Perturbation Theory: Limiting the Wave Function within Singles.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
- Polaritonic Chemistry Using the Density Matrix Renormalization Group Method.Journal of chemical theory and computation · 2024Article
- Corresponding Active Orbital Spaces along Chemical Reaction Paths.The journal of physical chemistry letters · 2023Article
- Machine Learning for Electronically Excited States of Molecules.Chemical reviews · 2021Article
- Molecular Photochemistry: Recent Developments in Theory.Angewandte Chemie (International ed. in English) · 2020Review
- Density matrix renormalization group pair-density functional theory (DMRG-PDFT): singlet-triplet gaps in polyacenes and polyacetylenes.Chemical science · 2019Article
- Computational Modeling of Cobalt-Based Water Oxidation: Current Status and Future Challenges.Frontiers in chemistry · 2018Review
- Laplace-transformed multi-reference second-order perturbation theories in the atomic and active molecular orbital basis.The Journal of chemical physics · 2017Article
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4 authors.
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No grant is acknowledged in the PubMed record.
Abstract
We present a second-order N-electron valence state perturbation theory (NEVPT2) based on a density matrix renormalization group (DMRG) reference wave function that exploits a Cholesky decomposition of the two-electron repulsion integrals (CD-DMRG-NEVPT2). With a parameter-free multireference perturbation theory approach at hand, the latter allows us to efficiently describe static and dynamic correlation in large molecular systems. We demonstrate the applicability of CD-DMRG-NEVPT2 for spin-state energetics of spin-crossover complexes involving calculations with more than 1000 atomic basis functions. We first assess, in a study of a heme model, the accuracy of the strongly and partially contracted variant of CD-DMRG-NEVPT2 before embarking on resolving a controversy about the spin ground state of a cobalt tropocoronand complex.
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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.