Journal of Computer Chemistry, Japan
Online ISSN : 1347-3824
Print ISSN : 1347-1767
ISSN-L : 1347-1767
Review
Relativistic Density Functional Theory
Takao TSUNEDA
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JOURNAL FREE ACCESS

2014 Volume 13 Issue 1 Pages 71-82

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Abstract
The significance of the relativistic density functional theory (RDFT) grows with the trend that the target of the theoretical chemistry gradually moves to metal surfaces and metal complexes. Since electronic configurations containing a lot of electrons should be quantitatively reproduced to approach the reactions and properties of large systems including metals,it is reasonable to consider that the RDFT is one of the best theories for theoretical studies on large metallic systems. The RDFT is a certain theory founded on quantum electrodynamics and composes the major proportion of relativistic calculations in chemistry. In this review,the foundations of the RDFT are briefly explained and then a specific way to state-of-the-art two-component RDFTs is revealed. This intends to show a way that the RDFT would track in the near future.
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© 2014 Society of Computer Chemistry, Japan
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