Optimized trial wave functions for quantum Monte Carlo calculations

We present a procedure for obtaining optimized trial wave functions for use in quantum Monte Carlo calculations that have both smaller statistical errors and improved expectation values, compared to commonly used functions. Results are presented for several two-electron atoms and ions (including som...

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Veröffentlicht in:	Phys. Rev. Lett.; (United States) 1988-04, Vol.60 (17), p.1719-1722
Hauptverfasser:	UMRIGAR, C. J, WILSON, K. G, WILKINS, J. W
Format:	Artikel
Sprache:	eng
Schlagworte:	640302 - Atomic, Molecular & Chemical Physics- Atomic & Molecular Properties & Theory ALKALINE EARTH METALS ATOMIC AND MOLECULAR PHYSICS ATOMS BERYLLIUM Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) CHARGED PARTICLES Electronic structure of atoms, molecules and their ions: theory ELEMENTS ENERGY LEVELS Exact sciences and technology EXCITED STATES FUNCTIONS IONS MANY-BODY PROBLEM MECHANICS METALS MONTE CARLO METHOD OPTIMIZATION Physics QUANTUM MECHANICS TWO-BODY PROBLEM WAVE FUNCTIONS
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Beschreibung
Zusammenfassung:	We present a procedure for obtaining optimized trial wave functions for use in quantum Monte Carlo calculations that have both smaller statistical errors and improved expectation values, compared to commonly used functions. Results are presented for several two-electron atoms and ions (including some excited states) and for the Be atom.
ISSN:	0031-9007 1079-7114
DOI:	10.1103/PhysRevLett.60.1719