The correlation part of the pair density is separated into two components, one of them being predominant at short electronic ranges and the other at long ranges. The analysis of the intracular part of these components permits to classify molecular systems according to the prevailing correlation: dynamic or nondynamic. The study of the long-range asymptotics reveals the key component of the pair density that is responsible for the description of London dispersion forces and a universal decay with the interelectronic distance. The natural range-separation, the identification of the dispersion forces, and the kind of predominant correlation type that arise from this analysis are expected to be important assets in the development of new electronic structure methods in wave function, density, and reduced density-matrix functional theories.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1021/acs.jpclett.9b01376 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Enhanced Near-Infrared Fluorescence Emission near a Graphene-Metal Hybrid Structure.
J Phys Chem A
January 2025
Key Lab of Advanced Transducers and Intelligent Control System, Ministry of Education and Shanxi Province, College of Physics and Optoelectronics, Taiyuan University of Technology, Taiyuan 030024, China.
Plasmon resonance plays an important role in improving the detection of biomolecules, and it is one of the focuses of research to use metal plasmon resonance to achieve fluorescence enhancement and to improve detection sensitivity. However, the problems of nondynamic tuning and fluorescence quenching of metal plasmon resonance need to be solved. Graphene surface plasmon resonance can be dynamically controlled, and the graphene adsorption of fluorescent molecules can avoid fluorescence quenching and greatly improve the fluorescence emission intensity.
View Article and Find Full Text PDFExpanding Horizons in Quantum Chemical Studies: The Versatile Power of MRSF-TDDFT.
Acc Chem Res
January 2025
Department of Chemistry, Seoul National University, Seoul 151-747, South Korea.
ConspectusWhile traditional quantum chemical theories have long been central to research, they encounter limitations when applied to complex situations. Two of the most widely used quantum chemical approaches, Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TDDFT), perform well in cases with relatively weak electron correlation, such as the ground-state minima of closed-shell systems (Franck-Condon region). However, their applicability diminishes in more demanding scenarios.
View Article and Find Full Text PDFMatrix Viscoelasticity Controls Differentiation of Human Blood Vessel Organoids into Arterioles and Promotes Neovascularization in Myocardial Infarction.
Adv Mater
December 2024
Department of Anatomy, Engineering Research Center of the Ministry of Education for Tissue and Organ Regeneration and Manufacturing, Engineering Research Center for Organ Intelligent Biological Manufacturing of Chongqing, Third Military Medical University, Chongqing, 400038, P. R. China.
Stem cell-derived blood vessel organoids are embedded in extracellular matrices to stimulate vessel sprouting. Although vascular organoids in 3D collagen I-Matrigel gels are currently available, they are primarily capillaries composed of endothelial cells (ECs), pericytes, and mesenchymal stem-like cells, which necessitate mature arteriole differentiation for neovascularization. In this context, the hypothesis that matrix viscoelasticity regulates vascular development is investigated in 3D cultures by encapsulating blood vessel organoids within viscoelastic gelatin/β-CD assembly dynamic hydrogels or methacryloyl gelatin non-dynamic hydrogels.
View Article and Find Full Text PDFAn "ultimate" coupled cluster method based entirely on T2.
J Chem Phys
November 2024
Quantum Theory Project, University of Florida, Gainesville, Florida 32611, USA.
Electronic structure methods built around double-electron excitations have a rich history in quantum chemistry. However, it seems to be the case that such methods are only suitable in particular situations and are not naturally equipped to simultaneously handle the variety of electron correlations that might be present in chemical systems. To this end, the current work seeks a computationally efficient, low-rank, "ultimate" coupled cluster method based exclusively on T2 and its products that can effectively emulate more "complete" methods that explicitly consider higher-rank, T2m, operators.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!