Symmetry Breaking and Broken Ergodicity in Full Configuration Interaction Quantum Monte Carlo

The initiator full configuration interaction quantum Monte Carlo method (i-FCIQMC) is applied to the binding curve of N2 in Slater-determinant Hilbert spaces formed of both canonical restricted Hartree–Fock (RHF) and symmetry-broken unrestricted Hartree–Fock (UHF) orbitals. By explicit calculation,...

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Veröffentlicht in:	Journal of chemical theory and computation 2014-05, Vol.10 (5), p.1915-1922
Hauptverfasser:	Thomas, Robert E, Overy, Catherine, Booth, George H, Alavi, Ali
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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