ArticleChemical science2019
Density matrix renormalization group pair-density functional theory (DMRG-PDFT): singlet-triplet gaps in polyacenes and polyacetylenes.
Article in Chemical science, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 19 papers.
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Who cites it
19 citing papers in PubMed.
- Ultrafast excited-state proton transfer dynamics using linearized pair-density functional theory.Chemical science · 2026Article
- DMRG/FQ: A Polarizable Embedding Approach Combining Density Matrix Renormalization Group and Fluctuating Charges.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
- Magnetic Coupling in Non-Kekulé Diradical Hydrocarbons via Multiconfigurational Pair-Density Functional Theory.Journal of chemical theory and computation · 2025Article
- Perspective on Many-Body Methods for Molecular Polaritonic Systems.Journal of chemical theory and computation · 2025Review
- Geometric Direct Minimization for Low-Spin Restricted Open-Shell Hartree-Fock Theory.Journal of chemical theory and computation · 2025Article
- A cross-entropy corrected hybrid multiconfiguration pair-density functional theory for complex molecular systems.Nature communications · 2025Article
- Polaritonic Chemistry Using the Density Matrix Renormalization Group Method.Journal of chemical theory and computation · 2024Article
- The OpenMolcasJournal of chemical theory and computation · 2023Article
- Localized Quantum Chemistry on Quantum Computers.Journal of chemical theory and computation · 2022Article
- DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science.Physical chemistry chemical physics : PCCP · 2022Review
- Article
- Electronic structure of strongly correlated systems: recent developments in multiconfiguration pair-density functional theory and multiconfiguration nonclassical-energy functional theory.Chemical science · 2022Review
- New Light on an Old Story: Breaking Kasha's Rule in Phosphorescence Mechanism of Organic Boron Compounds and Molecule Design.International journal of molecular sciences · 2022Article
- Improvement of d-d interactions in density functional tight binding for transition metal ions with a ligand field model: assessment of a DFTB3+Physical chemistry chemical physics : PCCP · 2020Article
- Article
- Ultrafast Spectroscopy of Photoactive Molecular Systems from First Principles: Where We Stand Today and Where We Are Going.Journal of the American Chemical Society · 2020Article
- Molecular Photochemistry: Recent Developments in Theory.Angewandte Chemie (International ed. in English) · 2020Review
- Bootstrap Embedding for Molecules.Journal of chemical theory and computation · 2019Article
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5 authors.
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No grant is acknowledged in the PubMed record.
Abstract
The density matrix renormalization group (DMRG) is a powerful method to treat static correlation. Here we present an inexpensive way to calculate correlation energy starting from a DMRG wave function using pair-density functional theory (PDFT). We applied this new approach, called DMRG-PDFT, to study singlet-triplet gaps in polyacenes and polyacetylenes that require active spaces larger than the feasibility limit of the conventional complete active-space self-consistent field (CASSCF) method. The results match reasonably well with the most reliable literature values and have only a moderate dependence on the compression of the initial DMRG wave function. Furthermore, DMRG-PDFT is significantly less expensive than other commonly applied ways of adding additional correlation to DMRG, such as DMRG followed by multireference perturbation theory or multireference configuration interaction.
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