| Title: |
Relativistic Kinetic-Balance Condition for Explicitly Correlated Basis Functions |
| Authors: |
Simmen, Benjamin; Mátyus, Edit; Reiher, Markus |
| Publication Year: |
2015 |
| Collection: |
ArXiv.org (Cornell University Library) |
| Subject Terms: |
Chemical Physics; Atomic Physics; Quantum Physics |
| Description: |
This paper presents the derivation of a kinetic-balance condition for explicitly correlated basis functions employed in semi-classical relativistic calculations. Such a condition is important to ensure variational stability in algorithms based on the first-quantized Dirac theory of 1/2-fermions. We demonstrate that the kinetic-balance condition can be obtained from the row reduction process commonly applied to solve systems of linear equations. The resulting form of kinetic balance establishes a relation for the $4^N$ components of the spinor of an $N$-fermion system to the non-relativistic limit, which is in accordance with recent developments in the field of exact decoupling in relativistic orbital-based many-electron theory. ; 27 pages, 1 table |
| Document Type: |
text |
| Language: |
unknown |
| Relation: |
http://arxiv.org/abs/1507.08556; J. Phys. B: At. Mol. Opt. Phys. 48 (2015) 245004 |
| DOI: |
10.1088/0953-4075/48/24/245004 |
| Availability: |
http://arxiv.org/abs/1507.08556; https://doi.org/10.1088/0953-4075/48/24/245004 |
| Accession Number: |
edsbas.E428764C |
| Database: |
BASE |