Electronic Structure Calculations on Graphics Processing Units: From Quantum Chemistry to Condensed Matter Physics
暫譯: 圖形處理單元上的電子結構計算:從量子化學到凝聚態物理

Ross C. Walker (Editor), Andreas W. Goetz (Editor)

  • 出版商: Wiley
  • 出版日期: 2016-04-18
  • 售價: $6,630
  • 貴賓價: 9.5$6,299
  • 語言: 英文
  • 頁數: 376
  • 裝訂: Hardcover
  • ISBN: 1118661788
  • ISBN-13: 9781118661789
  • 相關分類: 化學 Chemistry物理學 Physics量子 Quantum
  • 海外代購書籍(需單獨結帳)

商品描述

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.

商品描述(中文翻譯)

《電子結構計算於圖形處理單元:從量子化學到凝聚態物理》提供了關於在圖形處理單元(GPUs)上計算的概述,簡要介紹了GPU編程,以及最新的代碼開發和應用示例,涵蓋了最廣泛使用的電子結構方法。

本書涵蓋了所有常用的基底集,包括局部高斯基底函數和Slater型基底函數、平面波、小波以及基於實空間網格的方法。各章節詳細介紹了二電子積分的計算、交換-相關積分、Fock矩陣的形成、自洽場方程的解法、計算核梯度以獲得力,以及在密度泛函理論(DFT)中處理激發態的方法。其他章節則專注於半經驗和相關波函數方法,包括密度擬合的二階Møller-Plesset微擾理論,以及迭代和微擾的單參考和多參考耦合叢集方法。

《電子結構計算於圖形處理單元:從量子化學到凝聚態物理》為研究生和理論及計算化學、凝聚態物理和材料科學的高級研究人員,以及尋求進入GPU和混合GPU/CPU編程領域的電子結構計算的軟體開發者,提供了一個易於理解的概述。