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APS » Journals » Phys. Rev. Lett. » Volume 85 » Issue 19
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Phys. Rev. Lett. 85, 4020–4023 (2000)

Minimization Methods for the One-Particle Dirac Equation

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Jean Dolbeault*, Maria J. Esteban†, Eric Séré‡, and Michel Vanbreugel§
CEREMADE (UMR C.N.R.S. 7534), Université Paris IX-Dauphine, Place du Maréchal de Lattre de Tassigny, 75775 Paris Cedex 16, France

Received 18 November 1999; published in the issue dated 6 November 2000

Taking into account relativistic effects in quantum chemistry is crucial for accurate computations involving heavy atoms. Standard numerical methods can deal with the problem of variational collapse and the appearance of spurious roots only in special cases. The goal of this Letter is to provide a general and robust method to compute particle bound states of the Dirac equation.

© 2000 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevLett.85.4020
DOI:
10.1103/PhysRevLett.85.4020
PACS:
31.30.Jv, 02.60.Cb, 03.65.Pm, 31.15.Pf

*Email address: dolbeaul@ceremade.dauphine.fr

†Email address: esteban@ceremade.dauphine.fr

‡Email address: sere@ceremade.dauphine.fr

§Email address: root@ceremade.dauphine.fr

 
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