ArticleJournal of chemical theory and computation2021
Multilevel Density Functional Theory.
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 15 papers.
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Who cites it
15 citing papers in PubMed.
- Multilevel DFT Response Theory.Journal of chemical theory and computation · 2026Article
- White Organic Light-Emitting Diodes from Single-Component Nonconjugated Polymers by Combining Monomer Emission with Electromer Emission.Molecules (Basel, Switzerland) · 2025Article
- The UV-Visible Absorption Spectra of Coumarin and Nile Red in Aqueous Solution: A Polarizable QM/MM Study.Molecules (Basel, Switzerland) · 2025Article
- On the Energy Contributions Driving Pyridine Adsorption on Silver and Gold Nanoparticles.Nanomaterials (Basel, Switzerland) · 2025Article
- Extending the Projection-Based Embedding Technique to Open-Shell Systems Using the Huzinaga Equation.Journal of chemical theory and computation · 2025Article
- Modeling UV/Vis Absorption Spectra of Food Colorants in Solution: Anthocyanins and Curcumin as Case Studies.Molecules (Basel, Switzerland) · 2024Article
- A Vision for the Future of Multiscale Modeling.ACS physical chemistry Au · 2024Review
- Probing the Chemistry of Sulfurous Pollutants: Accurate Thermochemistry Determination of Extensive Sulfur-Containing Species.ACS omega · 2024Article
- Particle-Breaking Unrestricted Hartree-Fock Theory for Open Molecular Systems.The journal of physical chemistry. A · 2024Article
- Multiscale Frozen Density Embedding/Molecular Mechanics Approach for Simulating Magnetic Response Properties of Solvated Systems.Journal of chemical theory and computation · 2024Article
- Probing the Thermochemistry Properties and Rate Kinetics of Trimethyl Phosphate (TMP): An H-Atom Abstraction (HAA) Reactions Perspective.ACS omega · 2023Article
- Integrated Multiscale Multilevel Approach to Open Shell Molecular Systems.Journal of chemical theory and computation · 2023Article
- Initial Maximum Overlap Method Embedded with Extremely Localized Molecular Orbitals for Core-Ionized States of Large Systems.Molecules (Basel, Switzerland) · 2022Article
- Absorption Properties of Large Complex Molecular Systems: The DFTB/Fluctuating Charge Approach.Journal of chemical theory and computation · 2022Article
- Linear-Scaling Implementation of Multilevel Hartree-Fock Theory.Journal of chemical theory and computation · 2021Article
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Authors and funding
6 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Following recent developments in multilevel embedding methods, we introduce a novel density matrix-based multilevel approach within the framework of density functional theory (DFT). In this multilevel DFT, the system is partitioned in an active and an inactive fragment, and all interactions are retained between the two parts. The decomposition of the total system is performed upon the density matrix. The orthogonality between the two parts is maintained by solving the Kohn-Sham equations in the MO basis for the active part only, while keeping the inactive density matrix frozen. This results in the reduction of computational cost. We outline the theory and implementation and discuss the differences and similarities with state-of-the-art DFT embedding methods. We present applications to aqueous solutions of methyloxirane and glycidol.
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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.