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Description: 紧束缚近似下算矩阵的对角化问题。fortran语言编写。-Tight-binding approximation operator matrix diagonalization problem. fortran language.
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Size: 2048 |
Author: mqq87 |
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Description: SIESTA用于分子和固体的电子结构计算和分子动力学模拟。SIESTA使用标准的Kohn-Sham自恰密度泛函方法，结合局域密度近似(LDA-LSD)或广义梯度近似(GGA)。计算使用完全非局域形式(Kleinman-Bylander)的模守恒赝势。基组是数值原子轨道的线性组合(LCAO)。它允许任意个角动量，多个zeta，极化和截断轨道。计算中把电子波函和密度投影到实空间网格中，以计算Hartree和XC势，及其矩阵元素。除了标准的Rayleigh-Ritz本征态方法以外，程序还允许使用占据轨道的局域化线性组合。使得计算时间和内存随原子数线性标度，因而可以在一般的工作站上模拟几百个原子的体系。程序用Fortran 90编写，可以动态分配内存，因此当要计算的问题尺寸发生改变时，无需重新编译。程序可以编译为串行和并行（需要MPI）模式。
功能
总能量和部分能量
原子力
应力张量
电偶极矩
原子，轨道和键分析 (Mulliken)
电子密度
几何松弛，固定或者改变晶胞
常温分子动力学
可变晶胞动力学 (Parrinello-Rahman)
自旋极化计算（共线或者非共线）
BZ区的k-取样
态的局域和轨道投影密度
能带结构-SIESTA was born in 1996 to implement, in self consistent DFT, the order-N techniques developed for tight-binding in the early 1990s. Because order-N was carefully imposed in all the code, this was very efficient, specially for large systems and moderate precisions. Later, the need for higher precisions, and the addition of many new functionalities, imposed compromises to the order-N philosophy, but efficiency kept being one of SIESTA s strongest points.
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Size: 7689216 |
Author: samuel |
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Description: Tight binding molecular simulation
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Size: 118784 |
Author: wang ting |
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Description: 石墨烯量子态密度计算，采用紧束缚近似以及薛定谔方程，计算态密度-Graphene quantum state density calculated using the tight-binding approximation and the Schrodinger equation to calculate the density of states
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Size: 5120 |
Author: 李欧 |
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Description: Tight Binding Calculation Values for Graphene Nanoribbon
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Size: 1024 |
Author: Yasi
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Description: 设计石墨烯腔并利用紧束缚模型计算其本征值(Designing graphene cavity and calculating its eigenvalues using tight-binding model)
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Size: 2048 |
Author: 二蛋的哲学 |
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