scholarly journals Numerical Evaluation of Coulomb Integrals For 1, 2 and 3-electron Distance Operators, RC1 -nRD1 -m , RC1 -n r12 -m and r12 -n r13 -m with Real (N, M) and The Descartes Product of 3 Dimension Common Density Functional Numerical Integration Scheme

2018 ◽  
Author(s):  
Sandor Kristyan
Keyword(s):  
Quantum Chemistry ◽  
Numerical Integration ◽  
Analytical Solutions ◽  
Density Functional ◽  
Integration Scheme ◽  
Functional Theory ◽  
Computational Quantum Chemistry ◽  
Numerical Integration Scheme ◽  
Analytical Integration ◽  
Coulomb Integrals

Analytical solutions to integrals are far more useful than numeric, however, the former is not available in many cases. We evaluate integrals indicated in the title numerically that are necessary in some approaches in quantum chemistry. In the title, where R stands for nucleus-electron and r for electron-electron distances, the n, m= 0 case is trivial, the (n, m)= (1,0) or (0,1) cases are well known, a fundamental milestone in the integration and widely used in computational quantum chemistry, as well as analytical integration is possible if Gaussian functions are used. For the rest of the cases the analytical solutions are restricted, but worked out for some, e.g. for n, m= 0,1,2 with Gaussians. In this work we generalize the Becke-Lebedev-Voronoi 3 dimensions numerical integration scheme (commonly used in density functional theory) to 6 and 9 dimensions via Descartes product to evaluate integrals indicated in the title, and test it. This numerical recipe (up to Gaussian integrands with seed exp(-|<b>r</b><sub>1</sub>|<sup>2</sup>), as well as positive and negative real n and m values) is useful for manipulation with higher moments of inter-electronic distances, for example, in correlation calculations; more, our numerical scheme works for Slaterian type functions with seed exp(-|<b>r</b><sub>1</sub>|) as well.

scholarly journals Numerical Evaluation of Coulomb Integrals For 1, 2 and 3-electron Distance Operators, RC1 -nRD1 -m , RC1 -n r12 -m and r12 -n r13 -m with Real (N, M) and The Descartes Product of 3 Dimension Common Density Functional Numerical Integration Scheme

2018 ◽  
Author(s):  
Sandor Kristyan
Keyword(s):  
Quantum Chemistry ◽  
Numerical Integration ◽  
Analytical Solutions ◽  
Density Functional ◽  
Integration Scheme ◽  
Functional Theory ◽  
Computational Quantum Chemistry ◽  
Numerical Integration Scheme ◽  
Analytical Integration ◽  
Coulomb Integrals

Analytical solutions to integrals are far more useful than numeric, however, the former is not available in many cases. We evaluate integrals indicated in the title numerically that are necessary in some approaches in quantum chemistry. In the title, where R stands for nucleus-electron and r for electron-electron distances, the n, m= 0 case is trivial, the (n, m)= (1,0) or (0,1) cases are well known, a fundamental milestone in the integration and widely used in computational quantum chemistry, as well as analytical integration is possible if Gaussian functions are used. For the rest of the cases the analytical solutions are restricted, but worked out for some, e.g. for n, m= 0,1,2 with Gaussians. In this work we generalize the Becke-Lebedev-Voronoi 3 dimensions numerical integration scheme (commonly used in density functional theory) to 6 and 9 dimensions via Descartes product to evaluate integrals indicated in the title, and test it. This numerical recipe (up to Gaussian integrands with seed exp(-|<b>r</b><sub>1</sub>|<sup>2</sup>), as well as positive and negative real n and m values) is useful for manipulation with higher moments of inter-electronic distances, for example, in correlation calculations; more, our numerical scheme works for Slaterian type functions with seed exp(-|<b>r</b><sub>1</sub>|) as well.

scholarly journals Density functional theory across chemistry, physics and biology

2014 ◽  
Vol 372 (2011) ◽  
pp. 20120488 ◽  
Author(s):  
Tanja van Mourik ◽  
Michael Bühl ◽  
Marie-Pierre Gaigeot
Keyword(s):  
Density Functional Theory ◽  
Quantum Chemistry ◽  
Density Functional ◽  
Theme Issue ◽  
Functional Theory ◽  
The Past ◽  
Computational Quantum Chemistry ◽  
Computational Quantum

The past decades have seen density functional theory (DFT) evolve from a rising star in computational quantum chemistry to one of its major players. This Theme Issue, which comes half a century after the publication of the Hohenberg–Kohn theorems that laid the foundations of modern DFT, reviews progress and challenges in present-day DFT research. Rather than trying to be comprehensive, this Theme Issue attempts to give a flavour of selected aspects of DFT.

Dynamic Analysis of Shipping Cask Subjected to Sequential Bolt Preload and Impact Loads

2009 ◽  
Author(s):  
Tsu-te Wu
Keyword(s):  
Finite Element ◽  
Dynamic Analysis ◽  
Numerical Integration ◽  
Dynamic Responses ◽  
Integration Scheme ◽  
Impact Loads ◽  
Element Mesh ◽  
Bolt Preload ◽  
Numerical Integration Scheme ◽  
Structural Responses

This paper presents an improved methodology for evaluating the dynamic responses of shipping casks subjected to the sequential HAC impact loads. The methodology utilizes the import technique of the finite-element mesh and the analytical results form one dynamic analysis using explicit numerical integration scheme into another dynamic analysis also using explicit numerical integration scheme. The new methodology presented herein has several advantages over conventional methods. An example problem is analyzed to illustrate the application of the present methodology in evaluating the structural responses of a shipping cask to the sequential HAC loading.

Theoretical Methods

1992 ◽  
Author(s):  
John A. Tossell ◽  
David J. Vaughan
Keyword(s):  
Density Functional Theory ◽  
Quantum Chemistry ◽  
Density Functional ◽  
Point Group ◽  
Theoretical Background ◽  
Wave Functions ◽  
General Reference ◽  
Functional Theory ◽  
Hartree Fock ◽  
Self Consistent Field

In this chapter, the most important quantum-mechanical methods that can be applied to geological materials are described briefly. The approach used follows that of modern quantum-chemistry textbooks rather than being a historical account of the development of quantum theory and the derivation of the Schrödinger equation from the classical wave equation. The latter approach may serve as a better introduction to the field for those readers with a more limited theoretical background and has recently been well presented in a chapter by McMillan and Hess (1988), which such readers are advised to study initially. Computational aspects of quantum chemistry are also well treated by Hinchliffe (1988). In the section that follows this introduction, the fundamentals of the quantum mechanics of molecules are presented first; that is, the “localized” side of Fig. 1.1 is examined, basing the discussion on that of Levine (1983), a standard quantum-chemistry text. Details of the calculation of molecular wave functions using the standard Hartree-Fock methods are then discussed, drawing upon Schaefer (1972), Szabo and Ostlund (1989), and Hehre et al. (1986), particularly in the discussion of the agreement between calculated versus experimental properties as a function of the size of the expansion basis set. Improvements on the Hartree-Fock wave function using configuration-interaction (CI) or many-body perturbation theory (MBPT), evaluation of properties from Hartree-Fock wave functions, and approximate Hartree-Fock methods are then discussed. The focus then shifts to the “delocalized” side of Fig. 1.1, first discussing Hartree-Fock band-structure studies, that is, calculations in which the full translational symmetry of a solid is exploited rather than the point-group symmetry of a molecule. A good general reference for such studies is Ashcroft and Mermin (1976). Density-functional theory is then discussed, based on a review by von Barth (1986), and including both the multiple-scattering self-consistent-field Xα method (MS-SCF-Xα) and more accurate basis-function-density-functional approaches. We then describe the success of these methods in calculations on molecules and molecular clusters. Advances in density-functional band theory are then considered, with a presentation based on Srivastava and Weaire (1987). A discussion of the purely theoretical modified electron-gas ionic models is followed by discussion of empirical simulation, and we conclude by mentioning a recent approach incorporating density-functional theory and molecular dynamics (Car and Parrinello, 1985).

Inelastic, Nonlinear Analysis of Stiffened Shells of Revolution by Numerical Integration

1974 ◽  
Vol 96 (2) ◽  
pp. 121-130 ◽  
Author(s):  
H. S. Levine ◽  
V. Svalbonas
Keyword(s):  
Numerical Integration ◽  
Cross Sections ◽  
Thermal Loading ◽  
Large Deflection ◽  
Kinematic Hardening ◽  
Integration Scheme ◽  
Shells Of Revolution ◽  
Stiffened Shells ◽  
Numerical Integration Scheme ◽  
Deflection Analysis

This paper describes the latest addition to the STARS system of computer programs, STARS-2P, for the plastic, large deflection analysis of axisymmetrically loaded shells of revolution. The STARS system uses a numerical integration scheme to solve the governing differential equations. Several unique features for shell of revolution programs that are included in the STARS-2P program are described. These include orthotropic nonlinear kinematic hardening theory, a variety of shell wall cross sections and discrete ring stiffeners, cyclic and nonproportional mechanical and thermal loading capability, the coupled axisymmetric large deflection elasto-plastic torsion problem, an extensive restart option, arbitrary branching capability, and the provision for the inelastic treatment of smeared stiffeners, isogrid, and waffle wall constructions. To affirm the validity of the results, comparisons with available theoretical and experimental data are presented.

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