Existence of time-dependent density-functional theory for open electronic systems: Time-dependent holographic electron density theorem

Literature Information

Publication Date 2011-06-06
DOI 10.1039/C1CP20777F
Impact Factor 3.676
Authors

Xiao Zheng, ChiYung Yam, Fan Wang, GuanHua Chen


View Original

Abstract

We present the time-dependent holographic electron density theorem (TD-HEDT), which lays the foundation of time-dependent density-functional theory (TDDFT) for open electronic systems. For any finite electronic system, the TD-HEDT formally establishes a one-to-one correspondence between the electron density inside any finite subsystem and the time-dependent external potential. As a result, any electronic property of an open system in principle can be determined uniquely by the electron density function inside the open region. Implications of the TD-HEDT on the practicality of TDDFT are also discussed.

Related Literature

Protein modification by thiolactone homocysteine chemistry: a multifunctionalized human serum albumin theranostic

Olga D. Zakharova, Vladimir A. Lisitskiy, Igor A. Kirilyuk, Vladimir N. Silnikov, Tatyana S. Godovikova

2020-04-02 Research Article

DOI: 10.1039/C9MD00516A

The development of HEC-866 and its analogues for the treatment of idiopathic pulmonary fibrosis

Runfeng Lin, Zheng Zhang, Shengtian Cao, Wen Yang, Yinglin Zuo, Xinye Yang, Jiancun Zhang, Juan Xu, Jing Li, Xiaojun Wang

2021-06-02 Research Article

DOI: 10.1039/D1MD00023C

Insights into the modular design of kinase inhibitors and application to Abl and Axl

Sameer Phadke, Lluis Lopez-Barcons, Nathalie Vandecan, Zhifen Wu, Taylor K. Johnson, Eric J. Lachacz, Sofia D. Merajver, Matthew B. Soellner

2021-11-05 Research Article

DOI: 10.1039/D1MD00296A

Exploring the chemical space of 1,2,3-triazolyl triclosan analogs for discovery of new antileishmanial chemotherapeutic agents

Julia Fernández de Luco, Alejandro I. Recio-Balsells, Diego G. Ghiano, Ana Bortolotti, Juán Manuel Belardinelli, Nina Liu, Pascal Hoffmann, Christian Lherbet, Peter J. Tonge, Babu Tekwani

2020-11-05 Research Article

DOI: 10.1039/D0MD00291G

Identification of molecular glues of the SLP76/14-3-3 protein–protein interaction

Martin Redhead, Marta Westwood, Seppe Leysen, Jeremy Davis, Christian Ottmann

2021-08-02 Research Article

DOI: 10.1039/D1MD00172H

Synthesis and anti-HBV activity of carbocyclic nucleoside hybrids with salient features of entecavir and aristeromycin

Masaaki Toyama, Renuka Sivasankar Pallaka, Seshubabu Neeladri, Ashok Kumar Jha, Masanori Baba, Chandralata Bal

2020-05-15 Research Article

DOI: 10.1039/D0MD00059K

Discovery, affinity maturation and multimerization of small molecule ligands against human tyrosinase and tyrosinase-related protein 1

Marco Catalano, Gabriele Bassi, Maria Dichiara, Patrizia Murer, Jörg Scheuermann, Montserrat Soler-Lopez, Dario Neri

2020-11-13 Research Article

DOI: 10.1039/D0MD00310G

Haemoglobin(βK120C)–albumin trimer as an artificial O2 carrier with sufficient haemoglobin allostery

Yoshitsugu Morita, Asuka Saito, Jun Yamaguchi, Teruyuki Komatsu

2020-07-13 Paper

DOI: 10.1039/D0CB00056F

You might also like

155412-88-71-(3-Aminophenyl)-3-...
Compound Q&A

How should waste containing 1-(D-Ribofuranosyl)-1,4-dihydro-3-pyridinecarboxamide (CAS: 19132-12-8) be handled?

Waste containing 1-(D-Ribofuranosyl)-1,4-dihydro-3-pyridinecarboxamide (CAS: 191...

19132-12-81-(D-Ribofuranosyl)-...
Compound Q&A

What regulatory guidelines apply to 2-Methyl-2-propanyl 3-bromo-3-(hydroxymethyl)-1-azetidinecarboxylate (CAS: 2007919-81-3)?

2-Methyl-2-propanyl 3-bromo-3-(hydroxymethyl)-1-azetidinecarboxylate (CAS: 20079...

2007919-81-32-Methyl-2-propanyl ...
Compound Q&A

What is N-(4-Chloro-2-pyridinyl)acetamide (CAS: 245056-66-0)?

N-(4-Chloro-2-pyridinyl)acetamide (CAS: 245056-66-0) is a chemical compound with...

245056-66-0N-(4-Chloro-2-pyridi...
Compound Q&A

What is 5-Chloro-2-hydroxybenzoic acid (CAS: 321-14-2)?

5-Chloro-2-hydroxybenzoic acid, also known as 5-chlorosalicylic acid, is an arom...

321-14-25-Chloro-2-hydroxybe...
Compound Q&A

What precautions should be taken when handling 1,1-Dichloro-1-fluoroethane (CAS: 1717-00-6)?

When handling 1,1-Dichloro-1-fluoroethane (CAS: 1717-00-6), it is important to u...

1717-00-61,1-Dichloro-1-fluor...
Compound Q&A

What are the physical and chemical properties of Fmoc-(2S,3R)-3-phenylpyrrolidine-2-carboxylic acid (CAS: 281655-32-1)?

Fmoc-(2S,3R)-3-phenylpyrrolidine-2-carboxylic acid is a white crystalline solid ...

281655-32-1Fmoc-(2S,3R)-3-pheny...
Compound Q&A

What are the main uses of 4-Amino-5-bromo-2-pyridinecarboxylic acid (CAS: 1363381-01-4)?

4-Amino-5-bromo-2-pyridinecarboxylic acid is primarily used as a precursor in th...

1363381-01-44-Amino-5-bromo-2-py...
1007881-98-2(S)-tert-butyl 2-((2...
Compound Q&A

What precautions should be taken when handling 8-bromo-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one (CAS: 688363-73-7)?

When handling 8-bromo-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one, use prop...

688363-73-78-bromo-2,2-dimethyl...

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.