Quantum simulation of systems with nodal surfaces

A modification of the diffusion Monte Carlo algorithm that enables the direct simulation of wave functions containing nodal surfaces is described. The use of orthogonality constraints during the simulation enables the properties of excited state systems to be calculated. For Fermi systems, spin vari...

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Veröffentlicht in:Molecular physics 1986-08, Vol.58 (6), p.1113-1123
Hauptverfasser: Coker, D.F., Watts, R.O.
Format: Artikel
Sprache:eng
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Zusammenfassung:A modification of the diffusion Monte Carlo algorithm that enables the direct simulation of wave functions containing nodal surfaces is described. The use of orthogonality constraints during the simulation enables the properties of excited state systems to be calculated. For Fermi systems, spin variables and exchange operators are also included in the algorithm. The effectiveness of the methods is demonstrated using applications to several simple models.
ISSN:0026-8976
1362-3028
DOI:10.1080/00268978600101841