确定unit cell basis set(通常由vaspkit获得的原胞文件的基矢即为默认采用的基矢) 获取原子相对conventional cell的基矢的坐标。这一步是由于symmetr规定的表示方法,它规定原子坐标是相对于conventional cell的基矢而非primitive cell的基矢。因此要根据原有坐标和原有基矢进行转换。 准备输入文件http://findsym.in(参照模...
一句话提要 跃迁电偶极矩(跃迁偶极矩, transition dipole moment )计算是激发态计算的一项重要内容,即将发布的 VASPKIT v1.00 版本实现了直接提取分析 WAVECAR 中的平面波展开系数,得到跃迁偶极矩的功能。 跃迁禁阻与跃迁允许 从材料的能带结构可以直接拿到带隙, VBM , CBM 等...
Mentor, a Siemens business, today announced that leading artificial intelligence (AI) solution provider Enflame Technology recently used Mentor’s Tessent™ software product family to successfully meet silicon test requirements and achieve rapid test bring-up for its new Deep Thinking Unit (DTU)...
Within the study of BiMnO3 that has strongly distorted perovskite structure with the GGA+U method, calculations show that distortions of the MnO6 octahedral, which is considered the main unit in the crystal structure, are very sensitive to the value of the Coulomb repulsion U. The study showed...
#Unit cell acell 3*5.42 chkprim 0 # 0: donot check if uc primitive rprim 1.000.000.00 0.001.000.00 0.000.001.00 #Spin polarization nsppol 2 #1unpolarized / 2 polarized spinat 00 2.843062 00 2.843062 #Definition of the atom types
(a) The reaction energy barriers for phenol oxidation by a Co3O4/PDS complex, where R, RC, TS and IM refer to the reactant, pre-active complex, transition state and reaction intermediate, respectively. (b) The corr...
➢Kohn-Sham理论 DFT的HF理论。给定了未知泛函的形式后，类似HF方法，得到准本征态方程 Ko2h0n21-S/6h/2a1m方程。HF的计算量，但是自动包括了电子关联的贡献。1 ➢LocalDensityMethods 假设局域电子密度可以被认为是均匀电子气，或等效地说，电子密度是随空间缓慢变化的函数。交换项 LocalDensityApproximation(LDA)...
单位转化问题,繁琐且易错,这里写一些最近遇到用的。以后慢慢补充。先分享几个单位转化网站,不想看后面内容的,直接用这个网站即可。 单位换算器tradukka.com/unit?hl=zh-hans https://jerkwin.github.io/gmxtools/calc/calc.htmljerkwin.github.io/gmxtools/calc/calc.html 知其然,知其所以然。 1. 厘米...
DFT(密度泛函理论)2.密度泛函理论 ➢Hohenberg-Kohn定理 1）基态系统的所有物理性质都由电子密度唯一决定，能量与电子密度为一一映射。2）对应于电子密度的变分原理：任意近似电子密度所对应的能量值都大于等于基态对应的真正密度所决定的能量值。➢密度泛函理论（DensityFunctionalTheory,DFT)虽然证明了电子密度和基态...
1D alternating copper(II) chains is built up of trinuclear unit, in which copper ions are linked by three kinds of bridging ligands: dmg, Hdmg and 4,4-bpy. The authors also studied the electronic structure and orbital energies of 1 by DFT methods, and the results are consistent with UV...