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arXiv · 1507.08556

Relativistic Kinetic-Balance Condition for Explicitly Correlated Basis Functions

Benjamin Simmen·Edit Mátyus·Markus Reiher
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Abstract

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.

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Benjamin Simmen, Edit Mátyus, Markus Reiher. 2015-07-30. Relativistic Kinetic-Balance Condition for Explicitly Correlated Basis Functions. https://doi.org/10.1088/0953-4075/48/24/245004

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