Towards a formal definition of static and dynamic electronic correlations
Literature Information
Carlos L. Benavides-Riveros, Nektarios N. Lathiotakis, Miguel A. L. Marques
Some of the most spectacular failures of density-functional and Hartree–Fock theories are related to an incorrect description of the so-called static electron correlation. Motivated by recent progress in the N-representability problem of the one-body density matrix for pure states, we propose a method to quantify the static contribution to the electronic correlation. By studying several molecular systems we show that our proposal correlates well with our intuition of static and dynamic electron correlation. Our results bring out the paramount importance of the occupancy of the highest occupied natural spin–orbital in such quantification.
Recommended Journals
Related Literature
The exciton dynamics in tetracene thin films
Murad J. Y. Tayebjee, Raphaël G. C. R. Clady, Timothy W. Schmidt
DOI: 10.1039/C3CP52609G
Conformational preferences of furan- and thiophene-based arylamides: a combined computational and experimental study
Jhenny F. Galan, Chi Ngong Tang, Shubhashis Chakrabarty, Zhiwei Liu, Vojislava Pophristic
DOI: 10.1039/C3CP50353D
Biopolymer coated gold nanocrystals prepared using the green chemistry approach and their shape-dependent catalytic and surface-enhanced Raman scattering properties
Hui-Hsuan Hsieh, You-Cheng Hseu, Ko-Shao Chen, Gou-Jen Wang, Yi-Syuan Wei, Ko Hsin Chang, Yeu-Wei Harn
DOI: 10.1039/C3CP50956G
Transport properties of binuclear metal complexes of the VIII group using a simplified NEGF-DFT approach
Vincenzo Barone, Ivo Cacelli, Alessandro Ferretti
DOI: 10.1039/C3CP50974E
Isoindigo-based small molecules for high-performance solution-processed organic photovoltaic devices: the electron donating effect of the donor group on photo-physical properties and device performance
Chang-Lyoul Lee, Shinuk Cho, Seung-Hwan Oh, Seung-Hyeon Moon, Ahmed Elbarbary
DOI: 10.1039/C3CP52151F
Remarkable magnetism and ferromagnetic coupling in semi-sulfuretted transition-metal dichalcogenides
Yungang Zhou, Chengfei Yang, Xia Xiang, Xiaotao Zu
DOI: 10.1039/C3CP51518D
Assemblies of polyvinylpyrrolidone-capped tetrahedral and spherical Pt nanoparticles in polyelectrolytes: hydrogen underpotential deposition and electrochemical characterization
Sarah Jaber, Pamela Nasr, Yan Xin, Fatima Sleem, Lara I. Halaoui
DOI: 10.1039/C3CP51061A
The molecular clusters in a supercritical fluid–solid system should be considered as a phase—thermodynamic principle and evidence
Minqiang Hou, Jianling Zhang, Buxing Han, Qingqing Mei, Hui Ning, Dezhong Yang
DOI: 10.1039/C3CP44670K
Structure and Li+ dynamics of Sb-doped Li7La3Zr2O12 fast lithium ion conductors
S. Ramakumar, L. Satyanarayana, Sunkara V. Manorama, Ramaswamy Murugan
DOI: 10.1039/C3CP50991E
Luminescence spectroscopy of singlet oxygen enables monitoring of oxygen consumption in biological systems consisting of fatty acids
Anita Gollmer, Johannes Regensburger, Tim Maisch, Wolfgang Bäumler
DOI: 10.1039/C3CP50841B
You might also like
How should waste containing N-Methoxy-N-methyl-1,3-thiazole-5-carboxamide (CAS: 898825-89-3) be handled?
Waste containing N-Methoxy-N-methyl-1,3-thiazole-5-carboxamide (CAS: 898825-89-3...
How should N-(4-Biphenylyl)dibenzo[b,d]furan-4-amine (CAS: 1318338-47-4) be stored?
N-(4-Biphenylyl)dibenzo[b,d]furan-4-amine should be stored in a tightly sealed c...
What is the market or research trend for 3-Acetamido-5-amino-2,4,6-triiodobenzoic acid (CAS: 1713-07-1)?
The market for 3-Acetamido-5-amino-2,4,6-triiodobenzoic acid (CAS: 1713-07-1) is...
How should Benzyl 2-O-acetyl-3,4,6-tri-O-benzyl-beta-D-galactopyranoside (CAS: 61820-03-9) be stored?
Benzyl 2-O-acetyl-3,4,6-tri-O-benzyl-beta-D-galactopyranoside (CAS: 61820-03-9) ...
What regulatory guidelines apply to 2-Ethylpiperazine dihydrochloride (CAS: 438050-52-3)?
2-Ethylpiperazine dihydrochloride (CAS: 438050-52-3) is regulated under the Glob...
What regulatory guidelines apply to 1,1'-[1,3-Phenylenebis(methylene)]bis(3-methyl-1H-pyrrole-2,5-dione) (CAS: 119462-56-5)?
1,1'-[1,3-Phenylenebis(methylene)]bis(3-methyl-1H-pyrrole-2,5-dione) (CAS: 11946...
Are there alternatives to 5-Fluoro-2-(1-pyrrolidinyl)pyridine (CAS: 1287217-79-1) in synthesis?
Several alternatives can be used in the synthesis of 5-Fluoro-2-(1-pyrrolidinyl)...
What precautions should be taken when handling 1-((2R,3R,4R,5R)-5-((bis(4-methoxyphenyl)(phenyl)methoxy)methyl)-4-hydroxy-3-methoxytetrahydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione (CAS: 153631-19-7)?
Proper personal protective equipment (PPE) must be worn when handling this compo...
What precautions should be taken when handling 6-Bromoimidazo[1,2-a]pyridin-8-amine (CAS: 676371-00-9)?
When handling 6-Bromoimidazo[1,2-a]pyridin-8-amine, it is important to wear appr...
Are there alternatives to (2S,4R)-4-(4-Nitrobenzyl)pyrrolidine-2-carboxylic acid hydrochloride (CAS: 1049740-22-8) in synthesis?
Alternatives to (2S,4R)-4-(4-Nitrobenzyl)pyrrolidine-2-carboxylic acid hydrochlo...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.














