A Projector Augmented Wave (PAW) code for electronic structure calculations, Part II: pwpaw for periodic solids in a plane wave basis

A. R. Tackett; N. A. W. Holzwarth; G. E. Matthews

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A Projector Augmented Wave (PAW) code for electronic structure calculations, Part II: pwpaw for periodic solids in a plane wave basis

机译：用于电子结构计算的投影机增强波（PAW）代码，第二部分：平面波基础上的周期性固体的pwpaw

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The pwpaw code is a plane wave implementation of the Projector Augmented Wave (PAW) method developed by Blochl for electronic structure calculations within the framework of density functional theory. In addition to the self-consistent calculation of the electronic structure of a periodic solid, the program has a number of other capabilities, including structural geometry optimization and molecular dynamics simulations within the Born-Oppenheimer approximation.

机译：pwpaw代码是Blochl开发的“投影机增强波（PAW）”方法的平面波实现，用于在密度泛函理论框架内进行电子结构计算。除了对周期固体的电子结构进行自洽计算外，该程序还具有许多其他功能，包括在Born-Oppenheimer近似内进行结构几何优化和分子动力学模拟。

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来源
《Computer physics communications》 |2001年第3期|共29页
作者
A. R. Tackett; N. A. W. Holzwarth; G. E. Matthews;
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正文语种 eng
中图分类计算机的应用;
关键词
electronic structure calculations; density functional calculation; projector augmented wave method; PAW; calculational methods;

机译：电子结构计算密度泛函计算投影增强波法PAW计算方法;

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1. A Projector Augmented Wave (PAW) code for electronic structure calculations, Part II: pwpaw for periodic solids in a plane wave basis [J] . A. R. Tackett, N. A. W. Holzwarth, G. E. Matthews Computer physics communications . 2001,第3期

机译：用于电子结构计算的投影机增强波（PAW）代码，第二部分：平面波基础上的周期性固体的pwpaw
2. A Projector Augmented Wave (PAW) code for electronic structure calculations, Part I: atompaw for generating atom-centered functions [J] . N. A. W. Holzwarth, A. R. Tackett, G. E. Matthews Computer physics communications . 2001,第3期

机译：用于电子结构计算的投影仪增强波（PAW）代码，第I部分：用于生成原子中心函数的原子爪
3. COMPARISON OF THE PROJECTOR AUGMENTED-WAVE, PSEUDOPOTENTIAL, AND LINEARIZED AUGMENTED-PLANE-WAVE FORMALISMS FOR DENSITY-FUNCTIONAL CALCULATIONS OF SOLIDS [J] . Holzwarth NAW., Dunning RB., Tackett AR., Physical Review, B. Condensed Matter . 1997,第4期

机译：固体密度函数计算的投影增广波，伪势和线性增广平面波形式的比较
4. Evolution of the electronic structure of metallic multilayers from two to three-dimensionality. A Full Potential Linearized Augmented Plane Wave calculation [C] . A. M. Mazzone Symposium on Nanostructured Interfaces, Apr 2-4, 2002, San Francisco, California . 2002

机译：金属多层电子结构从二维到三维的演变。全电位线性化增强平面波计算
5. Integral equation analysis of electromagnetic wave propagation in periodic structure and error analysis of various basis functions in projection of plane waves. [D] . Hu, Fu-Gang. 2010

机译：周期结构中电磁波传播的积分方程分析和平面波投影中各种基函数的误差分析。
6. A Cyclic Periodic Wave Function Approach for the Studyof Infinitely Periodic Solid-State Systems: II. Application to HelicalPolysaccharides [O] . Hua H. Song, †, *, 2020

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7. Force calculation and atomic-structure optimization for the full-potential linearized augmented plane-wave code WIEN [O] . Kohler, Bernd, Wilke, Steffen, Scheffler, Matthias, 1996

机译：全势线性化增强平面波码WIEN的力计算和原子结构优化

A Projector Augmented Wave (PAW) code for electronic structure calculations, Part II: pwpaw for periodic solids in a plane wave basis

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