A new exchange–correlation functional free of delocalization and static correlation errors

Literature Information

Publication Date 2014-06-23
DOI 10.1039/C4CP01987C
Impact Factor 3.676
Authors

Yu Liu, Jianzhong Wu


View Original

Abstract

Predicting the correct binding curves of H2+ and H2 systems presents a great challenge in current applications of electronic density functional theory. Here we report a new functional for the exchange–correlation energy based on the weighted density approximation and the classical mapping method. With the exact sum rule for the exchange–correlation hole and accurate correlation functions of uniform electrons as the input, the new functional is free of delocalization and static correlation errors. It yields the exact results for any one-electron systems and the correct asymptotic limit of the binding energy between hydrogen atoms.

Related Literature

Sizable dynamics in small pores: CO2 location and motion in the α-Mg formate metal–organic framework

Yuanjun Lu, Bryan E. G. Lucier, Yue Zhang, Anmin Zheng, Yining Huang

2017-01-27 Paper

DOI: 10.1039/C7CP00199A

Covalent functionalization of polyhedral graphitic particles synthesized by arc discharge from graphite

E. Voss, B. Vigolo, G. Medjahdi, C. Hérold, J.-F. Marêché, J. Ghanbaja, F. Le Normand, V. Mamane

2017-01-26 Paper

DOI: 10.1039/C6CP08568G

Adsorbing the 3d-transition metal atoms to effectively modulate the electronic and magnetic behaviors of zigzag SiC nanoribbons

Hui Li, Wei Chen, Xiaopeng Shen, Jingwei Liu, Xuri Huang, Guangtao Yu

2017-01-03 Paper

DOI: 10.1039/C6CP06717D

Mechanisms of absorption and desorption of CO2 by molten NaNO3-promoted MgO

Seung-Ik Jo, Young-In An, Kang-Yeong Kim, Seo-Yeong Choi, Jin-Su Kwak, Kyung-Ryul Oh, Young-Uk Kwon

2017-02-01 Paper

DOI: 10.1039/C6CP07787K

Inside front cover

Cover

DOI: 10.1039/C7CP90017A

Layered structure of the near-surface region of oxidized chalcopyrite (CuFeS2): hard X-ray photoelectron spectroscopy, X-ray absorption spectroscopy and DFT+U studies

Yuri Mikhlin, Vladimir Nasluzov, Alexander Romanchenko, Yevgeny Tomashevich, Alexey Shor, Roberto Félix

2017-01-09 Paper

DOI: 10.1039/C6CP07598C

Enhanced selective oxidation of h-BN nanosheet through a substrate-mediated localized charge effect

Xiaojun Wu, Jinlong Yang

2017-01-12 Paper

DOI: 10.1039/C6CP07402B

Computational prediction of high thermoelectric performance in p-type half-Heusler compounds with low band effective mass

Teng Fang, Shuqi Zheng, Tian Zhou, Lei Yan, Peng Zhang

2017-01-09 Paper

DOI: 10.1039/C6CP07897D

You might also like

Compound Q&A

What are the main uses of (5-Sulfamoyl-3-pyridinyl)boronic acid (CAS: 951233-61-7)?

(5-Sulfamoyl-3-pyridinyl)boronic acid is primarily used in chemical synthesis, p...

951233-61-7(5-Sulfamoyl-3-pyrid...
Compound Q&A

How is Benzyl 2-methyl-2-(methylsulfonyl)-4-pentenoate (CAS: 1942858-50-5) typically synthesized?

Benzyl 2-methyl-2-(methylsulfonyl)-4-pentenoate is typically synthesized via est...

1942858-50-5Benzyl 2-methyl-2-(m...
Compound Q&A

What precautions should be taken when handling 8-Fluoroquinolin-6-ol (CAS: 209353-22-0)?

When handling 8-Fluoroquinolin-6-ol (CAS: 209353-22-0), it is important to use p...

209353-22-08-Fluoroquinolin-6-o...
Compound Q&A

What are the physical and chemical properties of 1,3-Dibromo-5-(2-methyl-2-propanyl)benzene (CAS: 129316-09-2)?

1,3-Dibromo-5-(2-methyl-2-propanyl)benzene (CAS: 129316-09-2) is a crystalline c...

129316-09-21,3-Dibromo-5-(2-met...
Compound Q&A

What industries use Ethyl 7-chloro-4-oxo-1-(1,3-thiazol-2-yl)-1,4-dihydro-1,8-naphthyridine-3-carboxylate (CAS: 174726-87-5)?

Ethyl 7-chloro-4-oxo-1-(1,3-thiazol-2-yl)-1,4-dihydro-1,8-naphthyridine-3-carbox...

174726-87-5Ethyl 7-chloro-4-oxo...
Compound Q&A

What precautions should be taken when handling Delta-7-Avenasterol (CAS: 23290-26-8)?

When handling Delta-7-Avenasterol (CAS: 23290-26-8), it is important to wear app...

23290-26-8Delta-7-Avenasterol
872992-20-6N-({(5R)-3-[3-Fluoro...
Compound Q&A

What precautions should be taken when handling 2-Methyl-2-proanyl 4-[(2-aminophenyl)amino]-1-piperidinecarboxylate (CAS: 79099-00-6)?

When handling 2-Methyl-2-proanyl 4-[(2-aminophenyl)amino]-1-piperidinecarboxylat...

79099-00-62-Methyl-2-propanyl ...
Compound Q&A

What is N-Methyl-4-chlorobenzylamine hydrochloride (CAS: 65542-24-7)?

N-Methyl-4-chlorobenzylamine hydrochloride (CAS: 65542-24-7) is a organic compou...

65542-24-7N-Methyl-4-chloroben...
Compound Q&A

Is [2-(Dodecyloxy)ethoxy]acetic acid (CAS: 27306-90-7) safe?

[2-(Dodecyloxy)ethoxy]acetic acid (CAS: 27306-90-7) is generally considered safe...

27306-90-7[2-(Dodecyloxy)ethox...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

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.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.