عنوان

Electronic structure calculations on graphics processing units :

(Number (ISBN

1118670701

(Number (ISBN

111867071X

(Number (ISBN

9781118670705

(Number (ISBN

9781118670712

Erroneous ISBN

1118670698

Erroneous ISBN

9781118661789 (hardback)

Erroneous ISBN

9781118670699

Number

dltt

Title Proper

Electronic structure calculations on graphics processing units :

General Material Designation

[Book]

Other Title Information

from quantum chemistry to condensed matter physics /

First Statement of Responsibility

edited by Ross C. Walker and Andreas W. Goetz

Date

1605

Specific Material Designation and Extent of Item

1 online resource

Text of Note

Includes bibliographical references and index

Text of Note

"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 Moshlasser-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"--

Title

Electronic structure calculations on graphics processing units

International Standard Book Number

9781118661789

Electronic structure-- Computer simulation.

Electronic structure-- Mathematical models.

Graphics processing units-- Programming.

Mathematical physics.

TEC-- 009070

Number

Edition

Class number

Goetz, Andreas W.

Walker, Ross C.

Ohio Library and Information Network.

Date of Transaction

20160310183520.0

Cataloguing Rules (Descriptive Conventions))

rda

Electronic name

[Book]

Y