New advances in relativistic quantum chemistry
Wenjian, Liu
AbstractAfter detailed discussions on the fundamental concepts and principles of relativistic quantum chemistry the new advances in this field are critically reviewed. It is shown that four- and two-component relativistic electronic structure theories can be made fully equivalent in all the aspects of simplicity, accuracy and efficiency. In particular, this has been achieved in terms solely of physical arguments rather than of mathematical tricks. One of the essential ideas is "from atoms to molecule" which fully employs the spatial locality of relativistic effects as well as the knowledge about the atoms forming the molecule. Another essential ingredient is to formulate quas-relativistic theory on matrix form rather than on operator form. The resultant exact matrix quasi-relativistic theory (XQR) is far simpler than all existent approaches, whether finite- or infinite-order. In addition, the XQR theory provides a seandess bridge between the Dirac and Schrodinger equations. This is a great breakthrough in concept. It is now justified to claim that relativity in chemistry (and ordinary physics) has been solved! Future perspectives of relativistic quantum chemistry are provided as well.
KeywordHeavy Elements Relativistic Effects Minimax Variational Principle Kinetic Balance Condition Relativistic Density Functional Theory Matrix Quasi-relativistic Theory(Xqr) Bdf Program
Indexed BySCI
WOS IDWOS:000248555500001
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Cited Times:21[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Corresponding AuthorWenjian, Liu
AffiliationPeking Univ, Coll Chem & Mol Engn, Beijing Natl Lab Mol Sci, Beijing 100871, Peoples R China
Recommended Citation
GB/T 7714
Wenjian, Liu. New advances in relativistic quantum chemistry[J]. PROGRESS IN CHEMISTRY,2007,19(6):833-851.
APA Wenjian, Liu.(2007).New advances in relativistic quantum chemistry.PROGRESS IN CHEMISTRY,19(6),833-851.
MLA Wenjian, Liu."New advances in relativistic quantum chemistry".PROGRESS IN CHEMISTRY 19.6(2007):833-851.
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