TITLE

Accuracy of electronic wave functions in quantum Monte Carlo: The Effect of high-order correlations

AUTHOR(S)
Chien-Jung Huang; Umrigar, C.J.; Nightingale, M.P.
PUB. DATE
August 1997
SOURCE
Journal of Chemical Physics;8/22/1997, Vol. 107 Issue 8, p3007
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Discusses how compact and accurate wave functions can be constructed by quantum Monte Carlo methods. Importance of including high-order, nucleus-three-electron correlations in the Jastrow factor; Computation of high-body correlations; Improvements in the variational Monte Carlo energy; Ground states of physical, fermionic atoms.
ACCESSION #
4266800

 

Related Articles

  • Relativistic effective potentials in quantum Monte Carlo calculations. Hurley, M. M.; Christiansen, P. A. // Journal of Chemical Physics;1/15/1987, Vol. 86 Issue 2, p1069 

    The frozen-core approximation was introduced into quantum Monte Carlo calculations by means of relativistic effective potentials. The conventional semilocal effective potentials were converted to local form using the same trial wave function used for importance sampling. Test calculations on Li,...

  • Semiclassical initial value approach for chaotic long-lived dynamics. Campolieti, G.; Brumer, Paul // Journal of Chemical Physics;8/22/1998, Vol. 109 Issue 8, p2999 

    Presents the stationary phase Monte Carlo method for wave function propagation. Discussion of the initial value representation (IVR) formula; Effect of chaotic systems on the implementation of IVR methods; Application of the quartic oscillator.

  • Construction of simulation wave functions for aqueous species: D[sub 3]O[sup +]. Gomez, M.A.; Pratt, L.R. // Journal of Chemical Physics;11/22/1998, Vol. 109 Issue 20, p8783 

    Investigates the Monte Carlo techniques for the construction of compact wave functions for the internal atomic motion of the D[sub 3]O[sup +] ion. Generation of the initial pair product wave functions; Characteristics of the pair product wave functions; Determination of accuracy and...

  • A spline approach to trial wave functions for variational and diffusion Monte Carlo. Bressanini, Dario; Fabbri, Giordano; Mella, Massimo; Morosi, Gabriele // Journal of Chemical Physics;10/8/1999, Vol. 111 Issue 14, p6230 

    Describes how to combine the variational Monte Carlo method with a spline approach of the wave function to obtain a powerful and flexible method to optimize electronic and nuclear wave functions. Main properties of spline functions; Brief summary of the Monte Carlo algorithm; Computation of the...

  • Optimization of quantum Monte Carlo wave functions using analytical energy derivatives. Lin, Xi; Zhang, Hongkai; Rappe, Andrew M. // Journal of Chemical Physics;2/8/2000, Vol. 112 Issue 6 

    An algorithm is proposed to optimize quantum Monte Carlo (QMC) wave functions based on Newton's method and analytical computation of the first and second derivatives of the variational energy. This direct application of the variational principle yields significantly lower energy than variance...

  • Quantum Monte Carlo: Direct calculation of corrections to trial wave functions and their energies. Anderson, James B. // Journal of Chemical Physics;6/8/2000, Vol. 112 Issue 22 

    We report an improved Monte Carlo method for calculating the difference δ between a true wave function Ψ and an analytic trial wave function Ψ[sub 0]. The method also produces a correction to the expectation value of the energy for the trial function. The nodes of the trial function are...

  • Estimating the overlap of an approximate with the exact wave function by quantum Monte Carlo methods. Hornik, Miroslav; Snajdr, Martin; Rothstein, Stuart M. // Journal of Chemical Physics;9/1/2000, Vol. 113 Issue 9 

    This work is an extension of Langfelder, Rothstein, and Vrbik's [J. Chem. Phys. 107, 8525 (1997), (LRV)] algorithm that samples the "exact" ground state distribution φ[sub 0][sup 2]. The distribution is the same as that obtained from exactly solving the Schro¨dinger equation, but with a...

  • A novel method for optimizing quantum Monte Carlo wave functions. Huang, Hongxin; Cao, Zexing // Journal of Chemical Physics;1/1/1996, Vol. 104 Issue 1, p200 

    We propose an algorithm for optimizing quantum Monte Carlo wave functions. An improved steepest-descent technique is used, with step size automatically adjustable to obtain a procedure that converges superlinearly. We also propose a novel trial function, which has both correct...

  • Histogram filtering: A technique to optimize wave functions for use in Monte Carlo simulations. Snajdr, Martin; Dwyer, Jason R.; Rothstein, Stuart M. // Journal of Chemical Physics;12/8/1999, Vol. 111 Issue 22, p9971 

    Reports on the optimization of wave functions using a histogram-based technique that deals with teh statistical error plaguing traditional Monte Carlo optimizations. Gauging the convergence of the variational energy as the quality of the wave functions improves; Determining the optimal bond...

Share

Read the Article

Courtesy of THE LIBRARY OF VIRGINIA

Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics