Picture-change correction in relativistic density functional theory
Literature Information
Yasuhiro Ikabata
Relativistic quantum chemical calculations are performed based on one of two physical pictures, namely the Dirac picture and the Schrödinger picture. With regard to the latter, the so-called picture-change effect (PCE) and picture-change correction (PCC) have been studied. The PCE, which is the change in the expectation value associated with the transformation, is not commonly a minor effect. The electron density, which is given by the expectation value of the density operator, is a fundamental variable in relativistic density functional theory (RDFT). Thus, performing the PCC in RDFT calculations is essential not only in terms of numerical agreement with the Dirac picture, but also from the viewpoint of fundamental theory. This paper explains theories and numerical studies of PCE and PCC in RDFT after overviewing those in properties, which involves the authors’ works on the development of RDFT in the Schrödinger picture and relativistic exchange–correlation functionals based on picture-change-corrected variables.
Related Literature
Ab initio and semi-empirical Molecular Dynamics simulations of chemical reactions in isolated molecules and in clusters
D. Shemesh, M. E. Varner, J. Kalinowski, B. Hirshberg
DOI: 10.1039/C3CP55239J
A new approach for mechanisms of ferroelectric crystalline phase formation in PVDF nanocomposites
Mohammad Mahdi Abolhasani, Minoo Naebe, Qipeng Guo
DOI: 10.1039/C4CP00031E
Raman mapping investigation of chemical vapor deposition-fabricated twisted bilayer graphene with irregular grains
Yuming Chen, Lijuan Meng, Weiwei Zhao, Zheng Liang, Xing Wu, Haiyan Nan, Zhangting Wu, Shan Huang, Litao Sun, Jinlan Wang, Zhenhua Ni
DOI: 10.1039/C4CP03386H
Morphology control and multicolor up-conversion luminescence of GdOF:Yb3+/Er3+, Tm3+, Ho3+ nano/submicrocrystals
Xiaojiao Kang, Zhiyao Hou, Jun Lin
DOI: 10.1039/C4CP00817K
Multi-scale modeling of electronic spectra of three aromatic amino acids: importance of conformational averaging and explicit solute–solvent interactions
Petr Bouř
DOI: 10.1039/C4CP02668C
Enhanced catalytic and supercapacitor activities of DNA encapsulated β-MnO2 nanomaterials
Sivasankara Rao Ede, Ananthakumar Ramadoss, S. Anantharaj, U. Nithiyanantham, Subrata Kundu
DOI: 10.1039/C4CP02884H
Stability and binding interaction of bilirubin on a gold nano-surface: steady state fluorescence and FT-IR investigation
Mritunjoy Maity, Supriya Das, Nakul C. Maiti
DOI: 10.1039/C4CP02649G
The effect of pump-2 laser on Autler–Townes splitting in photoelectron spectra of K2 molecule
Wei Guo, Xingqiang Lu, Xinlin Wang, Hongbin Yao
DOI: 10.1039/C4CP02258K
Charge separation energetics at organic heterojunctions: on the role of structural and electrostatic disorder
Gabriele D'Avino, Luca Muccioli, Jérôme Cornil, David Beljonne
DOI: 10.1039/C4CP01872A
A high-performance platinum electrocatalyst loaded on a graphene hydrogel for high-rate methanol oxidation
Xiluan Wang, Chun Li, Gaoquan Shi
DOI: 10.1039/C3CP54058H
You might also like
Is 4-Benzyl-2,2-dimethylmorpholine (CAS: 84761-04-6) safe?
4-Benzyl-2,2-dimethylmorpholine is generally considered safe when handled under ...
What is (5,6-Dimethoxy-3-pyridinyl)boronic acid (CAS: 1346526-61-1)?
(5,6-Dimethoxy-3-pyridinyl)boronic acid is a chemical compound with the molecula...
How is 1,1,3,3-Tetramethyl-1,3-bis(2-methyl-2-propanyl)disiloxane (CAS: 67875-55-2) typically synthesized?
1,1,3,3-Tetramethyl-1,3-bis(2-methyl-2-propanyl)disiloxane is synthesized throug...
What are the main uses of (2R,4S)-1-Boc-4-methylpyrrolidine-2-carboxylic acid (CAS: 1018818-04-6)?
(2R,4S)-1-Boc-4-methylpyrrolidine-2-carboxylic acid is primarily used as a build...
What precautions should be taken when handling 2,3-Dichloroacrylonitrile (CAS: 22410-58-8)?
When handling 2,3-Dichloroacrylonitrile, it is crucial to wear appropriate perso...
How should (S)-1-(o-Tolyl)ethanamine hydrochloride (CAS: 1332832-16-2) be stored?
(S)-1-(o-Tolyl)ethanamine hydrochloride should be stored in a cool, dry place to...
What are the physical and chemical properties of Benzyl [1-(hydroxyamino)-1-imino-2-methyl-2-propanyl]carbamate (CAS: 518047-98-8)?
Benzyl [1-(hydroxyamino)-1-imino-2-methyl-2-propanyl]carbamate (CAS: 518047-98-8...
What industries use 2-Methyloxazole-5-carbaldehyde (CAS: 885273-42-7)?
2-Methyloxazole-5-carbaldehyde is used in the pharmaceutical industry for the sy...
What is the market or research trend for 2-Methyl-2-propanyl 4-[(1S)-1-hydroxyethyl]-1-piperidinecarboxylate (CAS: 389889-82-1)?
The market for 2-Methyl-2-propanyl 4-[(1S)-1-hydroxyethyl]-1-piperidinecarboxyla...
Is 1-Butyl-3-methylpyridinium bromide (CAS: 26576-85-2) safe?
1-Butyl-3-methylpyridinium bromide is generally considered safe for laboratory u...
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.














![(2S)-2-({N-[(2S)-2-Ammonio-4-methylpentanoyl]glycyl}amino)-3-phenylpropanoate structure (2S)-2-({N-[(2S)-2-Ammonio-4-methylpentanoyl]glycyl}amino)-3-phenylpropanoate structure](https://static.chemtradehub.com/structs/429/4294-25-1-0842.webp)