Use of graphics processing units for efficient evaluation of exchange integrals and their derivative

来源 :The 15th ICQC International Congress of Quantum Chemistry(第1 | 被引量 : 0次 | 上传用户：tjmaomaoxiong

【摘要】

：

We propose an efficient way of evaluation of exchange integrals [1] and their derivatives [2],based on the non-local exchange kernel into a sum of separable ter

【作者】

：

P.(C)ársky R.(C)urík

【机构】

：

J.Heyrovsk(y)InstituteofPhysicalChemistry,v.v.i.,AcademyofSciencesoftheCzechRepublic,Dolej(s)kova3,1

【出处】

：

The 15th ICQC International Congress of Quantum Chemistry(第1

【发表日期】

：

2015年6期

下载到本地 , 更方便阅读

下载此文赞助VIP

声明 : 本文档内容版权归属内容提供方 , 如果您对本文有版权争议 , 可与客服联系进行内容授权或下架

论文部分内容阅读

We propose an efficient way of evaluation of exchange integrals [1] and their derivatives [2],based on the non-local exchange kernel into a sum of separable terms.

其他文献

Covalent interactions in “ionic” metal oxides

The extent of covalent mixing of ligand orbitals with partially occupied cation orbitals in nominally ionic,high spin metal oxides is investigated.The objective

会议

Accelerating wavefunction in density functional theory embedding by truncating the active basis set

Methods where an accurate wavefunction is embedded in a density functional theory model of the surrounding environment have recently been simplified through the

会议

DFT-and HF-based quantum-chemical conformational analysis of the nematic substituted benzenes

Determination of the molecular structure,energy and electronic properties,the establishment of the influence of the molecular structure of thermotropic liquid c

会议

Periodic trends in symmetry violating properties of diatomic molecules

In the ongoing search for physics beyond the standard model,diatomic molecules containing heavy nuclei play a crucial role as they are pronouncedly sensitive pr

会议

First-order one-electron properties in the coupled cluster singles and doubles(CCSD)model within div

　　The formulation and implementation of the first-ordcr onc-clcctron propertics in the coupled cluster singles and doubles(CCSD)model[1] within divide-expand-

会议

Solvent effect of long-range electron transfer by constrained equilibrium approach

Electron transfer(ET) is a fundamental chemical reaction that impacts a variety of chemical systems,from biology to electronic devices[1-2].

会议

Assessment of the density fitting accelerated LCAO method for periodic systems

Our LCAO density functional method(DFT)for molecular and periodic systems was augmented by a wave vector sampling.In order to assess consistency and numerical a

会议

Ferromagnetism of TCNESi(001)induced by spin polarization

Magnetic properties are usually associated to d or f electrons which carry the individual magnetic moments.

会议

Photoinduced reactions of 2-Formyl-2H-azirine and isoxazolea theoretical study based on electronic s

The isoxazoles-oxazoles photoisomerization through 2H-azirine intermediates is the general pathway in the photochemistry of isoxazoles[1].Recently,photochemistr

会议

Theoretical soft X-ray spectroscopy of transition metal compounds in solution

Water is the most important solvent in nature,and its interaction with ionic species governs various chemical and biological phenomena.A detailed understanding

会议

Use of graphics processing units for efficient evaluation of exchange integrals and their derivative

其他学术论文