wien2k软件教程及学习班 正版软件
价格：面议
产品规格：
产品数量：9999 个
包装说明：
关 键 词：wien2k软件教程及学习班
行 业：IT 软件 教学管理软件
发布时间：2023-02-23
科学软件网提供的软件上千款，涉及所有学科领域，您所需的软件，我们都能提供。科学软件网提供的软件涵盖领域包括经管，仿真，地球地理，生物化学，工程科学，排版及网络管理等。同时，还提供培训、课程（包含34款软件，66门课程）、实验室解决方案和项目咨询等服务。
Wien2k 密度泛函理论计算固体的电子结构软件
计算参数
能力带和态密度
电子密度和自旋密度、x射线结构因子
Baders的分子中的原子概念
总能量、力、平衡几何构型、结构优化、分子动力学
K.Parlinski's PHONON的接口Phonons
电场梯度、同质异能位移、超精细场
自旋极化（铁磁或反铁磁结构），自旋轨道耦合
x射线发射和吸收光谱，电子能谱
光学性质
费米表面
LDA, GGA, meta-GGA, LDA+U,轨道极化
中心和非中心对称的细胞，内置230个空间群
We proudly announce that the
3000th license of WIEN2k
was granted free of charge to
Dr. Daniel Ion Bilc, Babeș-Bolyai University, Romania
We would also like to take the opportunity to thank all WIEN2k users for their continuous interest and the lively discussions on the WIEN2k-mailinglist. In particular we want to acknowledge all who have contributed to this package. This international cooperation is largely responsible for the success of WIEN2k.
The Fermi energy and the weights of each band state can be calculated using a modified tetrahedron method (Bloechl et al. 94), a Gaussian or a temperature broadening scheme.
In order to improve upon the linearization (i.e. to increase the flexibility of the basis) and to make possible a consistent treatment of semicore and valence states in one energy window (to ensure orthogonality) additional (kn independent) basis functions can be added. They are called "local orbitals" (Singh 91) and consist of a linear combination of 2 radial functions at 2 different energies (e.g. at the 3s and 4s energy) and one energy derivative (at one of these energies):
Like most ``energy-band methods``, the LAPW method is a procedure for solving the Kohn-Sham equations for the ground state density, total energy, and (Kohn-Sham) eigenvalues (energy bands) of a many-electron system (here a crystal) by introducing a basis set which is especially adapted to the problem.
科学软件网不仅提供软件产品，更有多项附加服务免费提供，让您售后无忧！
