The relative performance of trial wave functions expressed as linear combination of correlated exponentials has been tested on a variety of systems. The results are compared against other correlated functions commonly used in the literature to assess the capabilities of the proposed ansatz. A possible departure from the simple exponential functional form used in previous works is discussed, along with its advantages and drawbacks. We also discuss how to implement an efficient optimization procedure for this correlated basis set.

Linear expansions of correlated functions: Variational Monte Carlo case study

BRESSANINI, DARIO;MELLA, MASSIMO;MOROSI, GABRIELE
1999

Abstract

The relative performance of trial wave functions expressed as linear combination of correlated exponentials has been tested on a variety of systems. The results are compared against other correlated functions commonly used in the literature to assess the capabilities of the proposed ansatz. A possible departure from the simple exponential functional form used in previous works is discussed, along with its advantages and drawbacks. We also discuss how to implement an efficient optimization procedure for this correlated basis set.
Bertini, L; Bressanini, Dario; Mella, Massimo; Morosi, Gabriele
File in questo prodotto:
File Dimensione Formato  
1999-bertini-ijqc99.pdf

non disponibili

Tipologia: Documento in Post-print
Licenza: DRM non definito
Dimensione 281.05 kB
Formato Adobe PDF
281.05 kB Adobe PDF   Visualizza/Apri   Richiedi una copia

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11383/1486054
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 9
  • ???jsp.display-item.citation.isi??? 8
social impact