Electronic Structure Calculations on Graphics Processing Units From Quantum Chemistry to Condensed Matter Physics
Electronic Structure Calculations on Graphics Processing Units From Quantum Chemistry to Condensed Matter Physics
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DOI：
10.1002/9781118670712
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发表时间：
2016-03
期刊：
影响因子：
--
通讯作者：
R. Walker;A. W. Goetz
中科院分区：
文献类型：
--
作者：
R. Walker;A. W. Goetz
这本书涵盖了所有常用的基础设置，包括本地高斯和斯莱特型基函数，平面波，小波和实空间网格为基础的方法。这些章节详细介绍了双电子积分的计算，交换相关求积，福克矩阵的形成，自洽场方程的求解，核梯度的计算，以获得部队，和方法来处理DFT内的激发态。其他章节侧重于半经验和相关的波函数方法，包括密度拟合二阶MøllerPlesset微扰理论和迭代和微扰singleand multireference耦合集群方法。
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 MøllerPlesset perturbation theory and both iterative and perturbative singleand multireference coupled cluster methods.