All the DFT calculations were carried on the Vienna Ab initio Simulation Package (VASP) by using spin-polarized DFT with the Hubbard model (DFT+U). The projector augmented-wave method and the Perdew–Burke–Ernzerhof exchange-correlation functional were applied. For a better description of Co 3d...
This review aims to briefly outline the Hubbard-U scheme and to investigate the effect of its inclusion in standard Density Functional Theory on electronic, structural, and optical properties of ZnO wurtzite structure. To remedy the miscalculation of optimized lattice parameters determined by Local ...
/bin/shsource~/.bashrc#Initialization settingsMAX=0.20MIN=-0.20STEP=0.05 cp POSCAR POSCAR.0#filename##filename_dft="1-DFT"filename_NCSF_SCF="2-NCSF+SCF"filename_NCSF_SCF_1="1-U-NSCF"filename_NCSF_SCF_2="2-U-SCF"finish="###Author:SuYun Wang###VASP_Ueff_1.0### ### Finishe...
PU) DFT+U Calculation MD) 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 (需要额外计算文件输入) ...
DFT+U calculation of the Cr K pre-edge structures in ZnCr2O4 Zinc chromite ZnCr2O4has been investigated by X-ray absorption near edge structure (XANES) spectroscopy at the Cr K-edge, with the objective of better understanding the origin of the electronic excitations giving rise to the ...
Geometries of manganese (III) 5,10,15-tris(pentafluorophenyl) corrole (TPFC)MnIII and its imidazole axial binding adduct (TPFC)MnIII(Im) were optimized by using DFT(UB3LYP) method at 6-31G* basis set level. Calculation results indicated that (TPFC)MnIII and (TPFC)MnIII(Im) had the...
6) DFT method calculation DFT方法计算 参考词条 DFT与ab initio计算DFT计算周期信号幅值密度泛函理论(DFT)计算DFTDFT和TD-DFTTD-DFTDFT(PBE0)DFT(UB3LYP)DFT-GGADFT/FFTDFT-ESPRIT(DFT)B3LYP/6-31GDFT-DWTDFT-SOFDMDFT域DFT-BSDFT法DFT/HA节能灯料系统经济增长 ...
1) Density functional theory(DFT)calculation 密度泛函理论(DFT)计算2) density functional theory(DFT) 密度泛函理论(DFT) 1. 20 molecules of mercaptans were structural optimized and calculated by using density functional theory(DFT) at the B3LYP/6-31+G(d) level of theory. 应用密度泛函理论(DFT...
2、CASTEP的Calculation开启自旋极化和LDA+U（注：这里的LDA+U指的就是DFT+U，XC Functional实际上可以...
calculation = "scf"forc_conv_thr = 1.00000e-03 nstep = 500 outdir='/home/zhuang/q...