ArticleJournal of chemical theory and computation2023
Nuclear Quantum Effects Made Accessible: Local Density Fitting in Multicomponent Methods.
Article in Journal of chemical theory and computation, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
What it found
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Who cites it
9 citing papers in PubMed, 13 citations in OpenAlex.
- MixPI: Mixed-time slicing path integral software for quantized molecular dynamics simulations.The Journal of chemical physics · 2026Article
- Efficient and robust optimization of nuclear and electronic orbitals within the nuclear Hartree product representation.The Journal of chemical physics · 2026Article
- Multicomponent Double-Hybrid Density Functional Theory.Journal of chemical theory and computation · 2025Article
- Addressing Anharmonic Effects with Density-Fitted Multicomponent Density Functional Theory.The journal of physical chemistry. A · 2025Article
- Optimizing Computational Parameters for Nuclear Electronic Orbital Density Functional Theory: A Benchmark Study on Proton Affinities.Journal of computational chemistry · 2025Article
- Analysis of community older adult care facility construction and demand differentiation based on residential area and population attribute differences.Frontiers in public health · 2025Article
- Nuclear Quantum Effects in Quantum Mechanical/Molecular Mechanical Free Energy Simulations of Ribonucleotide Reductase.Journal of the American Chemical Society · 2024Article
- Local Electronic Correlation in Multicomponent Møller-Plesset Perturbation Theory.Journal of chemical theory and computation · 2024Article
- Optimization of Quantum Nuclei Positions with the Adaptive Nuclear-Electronic Orbital Approach.The journal of physical chemistry. A · 2024Article
Corrections and comments
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Authors and funding
2 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The simulation of nuclear quantum effects (NQEs) is crucial for an accurate description of systems and processes involving light nuclei, such as hydrogen atoms. Within the last years, the importance of those effects has been highlighted for a vast range of systems with tremendous implications in chemistry, biology, physics, and materials sciences. However, while electronic structure theory methods have become routine tools for quantum chemical investigations, there is still a lack of approaches to address NQEs that are computationally accessible and straightforward to use. To address this, we present the first combination of the nuclear-electronic orbital Hartree-Fock approach with both local and density fitting approximations (LDF-NEO-HF). This results in a low-order scaling approach that enables the inclusion of NQEs for large systems within a fraction of a day and for small to medium size systems in minutes. Moreover, we demonstrate the qualitative accuracy and robustness of our approach to retrieve NQEs for three real-use cases motivated by chemical, biological, and materials science applications.
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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.