我看到文献中提到好像主流的方法是采用GW-BSE计算激发态，但是Delta SCF好像因为计算量比GW-BSE小一些，...
卡开发发老师，增大到这个值后SCF整不收敛啊，delta_E change 在10^-2到0之间跳跃。我去Google group...
一旦设置了适当大小的高斯峰,就可以引入偏差。偏置因子由 (T+deltaT)/T 给出,取决于具体的系统,因此需要尝试几个值。值越高,能够探索的自由能空间越大,但需要确保它与要跨越的自由能垒相当,以避免deltaT过大导致模拟崩溃的情况。 注:写本文时尚处于初学CP2K阶段,不足之处望大家指出,感谢指正。 注2:由于本反...
RTP: Velocity gauge and magnetic delta pulse (#2343) GW: Automatically extrapolate k-point mesh (#2229) xTB: Add vdW options (#2431) xTB: Fix electronic energy dependence on EPS_DEFAULT (#2287) Vibrational analysis: Raman Intensities (#2263) New pseudopotentials and basis sets (#2472, #219...
just pass the inner loop scf criterion to the outer loop one scf_env%outer_scf%variables(1, ihistory) = scf_env%iter_delta scf_env%outer_scf%gradient(1, ihistory) = scf_env%iter_delta CASE (outer_scf_ddapc_constraint) CPASSERT(dft_control%qs_control%ddapc_restraint) DO n = 1,...
RTP: Velocity gauge and magnetic delta pulse ([color=var(--color-accent-fg)]#2343)GW: ...
所以这次只是用YES和NO来分别代表当前离子步中SCF是否收敛，若为『！NO』，则表示SCF达到了最大步数MAX...
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A_{ia,jb} &= (\varepsilon_a-\varepsilon_i)\delta_{ij}\delta_{ab} + \alpha^\mathrm{(S/T)} v_{ia,jb} - W_{ij,ab}(\omega=0) \quad ,\\ B_{ia,jb} &= \alpha^\mathrm{(S/T)} v_{ia,bj} - W_{ib,aj}(\omega=0) \quad . \end{align}$$ The scalar factor $\alp...