Neural network approach to quantum-chemistry data: Accurate prediction of density functional theory energies

2009 ◽  
Vol 131 (7) ◽  
pp. 074104 ◽  
Author(s):  
Roman M. Balabin ◽  
Ekaterina I. Lomakina
Keyword(s):  
Neural Network ◽  
Density Functional Theory ◽  
Quantum Chemistry ◽  
Density Functional ◽  
Accurate Prediction ◽  
Network Approach ◽  
Neural Network Approach ◽  
Functional Theory ◽  
Chemistry Data

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).

scholarly journals Multiresolution quantum chemistry in multiwavelet bases: Analytic derivatives for Hartree–Fock and density functional theory

2004 ◽  
Vol 121 (7) ◽  
pp. 2866-2876 ◽  
Author(s):  
Takeshi Yanai ◽  
George I. Fann ◽  
Zhengting Gan ◽  
Robert J. Harrison ◽  
Gregory Beylkin
Keyword(s):  
Density Functional Theory ◽  
Quantum Chemistry ◽  
Density Functional ◽  
Functional Theory ◽  
Hartree Fock

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.

Sign in / Sign up

Export Citation Format

Share Document