CONFIGURATION INTERACTION METHODS
نویسندگان
چکیده
منابع مشابه
Configuration Interaction Methods
In this article configuration interaction methods of solving the Schrödinger eigenvalue problem are reviewed. In particular computational aspects of the "traditional" and of the direct approach are brief ly discussed. A special attention is given to the group-theory based formulations known as the unitary group approach and the symmetric group approach. Recent developments and implementations t...
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Several modifications to the Davidson algorithm are systematically explored to establish their performance for an assortment of configuration interaction (CI) computations. The combination of a generalized Davidson method, a periodic two-vector subspace collapse, and a blocked Davidson approach for multiple roots is determined to retain the convergence characteristics of the full subspace metho...
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هدف از این مطالعه بررسی امکان استفاده از داروهای شناخته شده در درمان سایر بیماریها به عنوان داروهای ضد سرطان است. همچنین با استفاده از این داروها در ساختمان کمپلکس فلز می توان شاخص های دارویی بدست آمده را بررسی نمود. داروی ضد ویروس ایدز(hiv)به نام زیدوودین(azt)انتخاب و.کمپلکس.محلول.در.آب[pt(azt)2]cl2سنتزو به روشهای مختلف فیزیکی و شیمیایی شناسایی گردید. بر هم کنش مقایسه ای این دارو و کمپلکس پلا...
15 صفحه اولPseudospectral double excitation configuration interaction
Recently, we have presented’ a pseudospectral formulation of the full configuration interaction (FCI) problem. The method was accurate to a mhartree after corrections, but the size of the numerical grids required made it impossible to realize any computational advantage for systems feasible with today’s hardware. In this paper, we present the first application of the pseudospectral method to tr...
متن کاملRank-Restricted Full Configuration Interaction
which is a linear combination of n-electron configurations, or determinants, with coefficients equal to c!. The components |Φ! form an orthonormal basis of the wavefunction. The determinants are the set of features that comprise the wavefunction, so we can optimize them by minimizing the electronic energy. To determine the energy of the wavefunction c, the Schrödinger equation in matrix form reads
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ژورنال
عنوان ژورنال: Computational Methods in Science and Technology
سال: 1998
ISSN: 1505-0602
DOI: 10.12921/cmst.1998.04.01.57-69