可以预期,GW-BSE 计算的光学性质与实验产生了更好的一致性。在单次 $$\rm G_0W_0$$ 近似中,单电子格林函数 G 在一次迭代中自洽更新,而屏蔽库仑相互作用 W 固定在其初始值。 应该指出的是,对于低维材料,折射率、消光系数、吸收系数、能量损失函数和反射率对应的公式并不明确,因为当使用具有足够大的层间距离...
GW) GW0 Calculation BS) BSE Calculation DC) Elastic Constant EL) ELF Calculation BD) Bader Charge Analysis OP) Optical Properties EC) Static Dielectric Constant PC) Decomposed Charge Density (需要额外计算文件输入) FD) Phonon-Finite-Displacement DT) Phonon-DFPT NE) Nudged Elastic Band (NEB) DM)...
KPOINTS的设置需要根据精度确定,一般通过vaspkit的102功能生成,该功能会自动读取POSCAR晶格常数并生成KPOINTS。 如果vaspkit程序发现当前文件夹内没有INCAR和POTCAR时,会自动补齐这两个文件。 vaspkit -1菜单,可生成不同输入文件 vaspkit在运行102时同时生成INCAR和POTCAR 此时生成的INCAR的内容(每一参数所代表含义可参考参数...
We take Si as an example and calcuculate its optical properties at GW0+BSE leve, as shown in figure below. --->> 71 === Optical Options === 711) Linear Optical Spectrums 712) Transition Dipole Moment at Single kpoint 713) Transition Dipole Moment for DFT Band-Structure 0) Quit ...
It could be expected that the GW-BSE calculated optical properties yield better agreement with experiment. In the single-shot G0W0 approximation, the one-electron Green’s function G is self-consistently updated within a single iteration, while the screened Coulomb interaction W is fixed at its ...
Molecular Dynamics GW) GW0 Calculation BS) BSE Calculation DC) Elastic Constant EL) ELF Calculation BD) Bader Charge Analysis OP) Optical Properties EC) Static Dielectric Constant PC) Decomposed Charge Density FD) Phonon-Finite-Displacement DT) Phonon-DFPT NE) Nudged Elastic Band (NEB) DM) The...