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Author : Andrew Supka
Release : 2018
Genre : Electronic structure
Kind : eBook
Book Rating : /5 ( reviews)
Book Synopsis Pre- and Post-processing Tools for Electronic Structure Calculations by : Andrew Supka
Download or read book Pre- and Post-processing Tools for Electronic Structure Calculations written by Andrew Supka. This book was released on 2018. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Ross C. Walker
Release : 2016-04-18
Genre : Science
Kind : eBook
Book Rating : 788/5 ( reviews)
Book Synopsis Electronic Structure Calculations on Graphics Processing Units by : Ross C. Walker
Download or read book Electronic Structure Calculations on Graphics Processing Units written by Ross C. Walker. This book was released on 2016-04-18. Available in PDF, EPUB and Kindle. Book excerpt: Electronic Structure Calculations on Graphics Processing Units: From Quantum Chemistry to Condensed Matter Physics provides an overview of computing on graphics processing units (GPUs), a brief introduction to GPU programming, and the latest examples of code developments and applications for the most widely used electronic structure methods. The book covers all commonly used basis sets including localized Gaussian and Slater type basis functions, plane waves, wavelets and real-space grid-based approaches. The chapters expose details on the calculation of two-electron integrals, exchange-correlation quadrature, Fock matrix formation, solution of the self-consistent field equations, calculation of nuclear gradients to obtain forces, and methods to treat excited states within DFT. Other chapters focus on semiempirical and correlated wave function methods including density fitted second order Møller-Plesset perturbation theory and both iterative and perturbative single- and multireference coupled cluster methods. Electronic Structure Calculations on Graphics Processing Units: From Quantum Chemistry to Condensed Matter Physics presents an accessible overview of the field for graduate students and senior researchers of theoretical and computational chemistry, condensed matter physics and materials science, as well as software developers looking for an entry point into the realm of GPU and hybrid GPU/CPU programming for electronic structure calculations.
Author : Renata M. Wentzcovitch
Release : 2018-12-17
Genre : Science
Kind : eBook
Book Rating : 44X/5 ( reviews)
Book Synopsis Theoretical and Computational Methods in Mineral Physics by : Renata M. Wentzcovitch
Download or read book Theoretical and Computational Methods in Mineral Physics written by Renata M. Wentzcovitch. This book was released on 2018-12-17. Available in PDF, EPUB and Kindle. Book excerpt: Volume 71 of Reviews in Mineralogy and Geochemistry represents an extensive review of the material presented by the invited speakers at a short course on Theoretical and Computational Methods in Mineral Physics held prior (December 10-12, 2009) to the Annual fall meeting of the American Geophysical Union in San Francisco, California. The meeting was held at the Doubletree Hotel & Executive Meeting Center in Berkeley, California. Contents: Density functional theory of electronic structure: a short course for mineralogists and geophysicists The Minnesota density functionals and their applications to problems in mineralogy and geochemistry Density-functional perturbation theory for quasi-harmonic calculations Thermodynamic properties and phase relations in mantle minerals investigated by first principles quasiharmonic theory First principles quasiharmonic thermoelasticity of mantle minerals An overview of quantum Monte Carlo methods Quantum Monte Carlo studies of transition metal oxides Accurate and efficient calculations on strongly correlated minerals with the LDA+U method: review and perspectives Spin-state crossover of iron in lower-mantle minerals: results of DFT+U investigations Simulating diffusion Modeling dislocations and plasticity of deep earth materials Theoretical methods for calculating the lattice thermal conductivity of minerals Evolutionary crystal structure prediction as a method for the discovery of minerals and materials Multi-Mbar phase transitions in minerals Computer simulations on phase transitions in ice Iron at Earth’s core conditions from first principles calculations First-principles molecular dynamics simulations of silicate melts: structural and dynamical properties Lattice dynamics from force-fields as a technique for mineral physics An efficient cluster expansion method for binary solid solutions: application to the halite-silvite, NaCl-KCl, system Large scale simulations Thermodynamics of the Earth’s mantle
Author : Gevorg Poghosyan
Release : 2014-08-22
Genre : Computers
Kind : eBook
Book Rating : 934/5 ( reviews)
Book Synopsis Computational Methods in Science and Engineering by : Gevorg Poghosyan
Download or read book Computational Methods in Science and Engineering written by Gevorg Poghosyan. This book was released on 2014-08-22. Available in PDF, EPUB and Kindle. Book excerpt: In this proceedings volume we provide a compilation of article contributions equally covering applications from different research fields and ranging from capacity up to capability computing. Besides classical computing aspects such as parallelization, the focus of these proceedings is on multi-scale approaches and methods for tackling algorithm and data complexity. Also practical aspects regarding the usage of the HPC infrastructure and available tools and software at the SCC are presented.
Author : Jyoti Choudrie
Release :
Genre :
Kind : eBook
Book Rating : 106/5 ( reviews)
Book Synopsis ICT for Intelligent Systems by : Jyoti Choudrie
Download or read book ICT for Intelligent Systems written by Jyoti Choudrie. This book was released on . Available in PDF, EPUB and Kindle. Book excerpt:
