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. © 1999 John Wiley & Sons, Inc.
Bertini, L., Bressanini, D., Mella, M., Morosi, G. (1999). Linear expansions of correlated functions: Variational Monte Carlo case study. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 74(1), 23-33 [10.1002/(SICI)1097-461X(1999)74:1<23::AID-QUA3>3.0.CO;2-2].
Linear expansions of correlated functions: Variational Monte Carlo case study
Bertini L.Primo
;
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. © 1999 John Wiley & Sons, Inc.
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