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Article Dans Une Revue Physical Review Letters Année : 2000

Minimization methods for the one-particle Dirac equation

Résumé

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.

Dates et versions

hal-00657535 , version 1 (06-01-2012)

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Jean Dolbeault, Maria J. Esteban, Eric Séré, Michel Vanbreugel. Minimization methods for the one-particle Dirac equation. Physical Review Letters, 2000, 85 (19), pp.4020-4023. ⟨10.1103/PhysRevLett.85.4020⟩. ⟨hal-00657535⟩
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