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A short review on computational issues arising in relativistic atomic and molecular physics

Esteban, Maria J. (2007), A short review on computational issues arising in relativistic atomic and molecular physics, in Le Bris, Claude; Delfour, Michel C.; Bandrauk, André, High-Dimensional Partial Differential Equations in Science and Engineering, American Mathematical Society : Providence, RI, p. 105-116

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Type
Communication / Conférence
Date
2007
Conference title
High-dimensional partial differential equations in science and engineering
Conference date
2005-08
Conference city
Montréal
Conference country
Canada
Book title
High-Dimensional Partial Differential Equations in Science and Engineering; High dimensional PDEs
Book author
Le Bris, Claude; Delfour, Michel C.; Bandrauk, André
Publisher
American Mathematical Society
Published in
Providence, RI
ISBN
978-0-8218-3853-2
Number of pages
194
Pages
105-116
Metadata
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Author(s)
Esteban, Maria J. cc
Abstract (EN)
This paper is a short review of computational issues arising when trying to compute electronic wave functions in atoms or molecules containing heavy nuclei. In this case, relativistic effects can play an important role and ad hoc models have to be used. The basic operator of this theories is the Dirac operator, which unlike the Schrödinger operator, is unbounded both from below. This feature creates difficulties both at the theoretical and the computational levels. In this review we discuss some of these issues. A much detailed review about this topic can be found in [7] .
Subjects / Keywords
Mathematical Physics; Analysis of PDEs; Quantum Physics; Physics; Mathematics