The well-tempered auxiliary-field Monte Carlo

Journal of Chemical Physics

Volumn 120, Issue 1, 2004, Pages 43-50

  Jacobi, Shlomit ^a   Baer, Roi ^a  

^a HEBREW UNIVERSITY OF JERUSALEM   (Israel)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; CORRELATION METHODS; ELECTRIC EXCITATION; ELECTRONIC STRUCTURE; ERROR ANALYSIS; GROUND STATE; HYDROGEN; INVERSE KINEMATICS; PARAMETER ESTIMATION; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION; STATISTICAL METHODS; TORSIONAL STRESS;

MULTIREFERENCE DOUBLE CONFIGURATION INTERACTION (MRDCI); NONDYNAMICAL CORRELATION ENERGY; TIME-DEPENDENT DENSITY FUNCTIONAL THEORY;

MOLECULAR DYNAMICS;

EID: 0942299432     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1630020     Document Type: Article

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42. A controlled approximation is one for which the error can be diminished by a factor f>1 by making the computer work more by a factor p(f) where p is a polynomial.
43. There are also basis-set errors and one can make additional approximations by neglecting the (or other) electrons and decide to work within a predefined active space of orbitals. We do not address these in this article.
44. We should note that the step size error itself is much smaller than the SE for the number of iterations used.
45. Formally there is a N 5 step, but this is done once and can probably be avoided by localization methods. Currently it is not the bottleneck. Also, the N 4 step can probably be reduced when localization methods are introduced. This too is not the current computational bottleneck.