The consistency between the exchange-correlation functional used in pseudopotential construction and in the actual density functional theory calculation is essential for the accurate prediction of fundamental properties of materials. However, routine hybrid density functional calculations at present still rely on GGA pseudopotentials due to the lack of hybrid functional pseudopotentials. Here, we present a scheme for generating hybrid functional pseudopotentials, and we analyze the importance of pseudopotential density functional consistency for hybrid functionals. We benchmark our PBE0 pseudopotentials for structural parameters and fundamental electronic gaps of the G2 molecular dataset and some simple solids. Our results show that using our new PBE0 pseudopotentials in PBE0 calculations improves agreement with respect to all-electron calculations.
Faster Exact Exchange for Solids via occ-RI-K: Application to Combinatorially Optimized Range-Separated Hybrid Functionals for Simple Solids with Pseudopotentials Near the Basis Set Limit
In this work, we developed and showcased the occ-RI-K algorithm to compute the exact exchange contribution in density functional calculations of solids near the basis set limit. Within the gaussian planewave (GPW) density fitting, our algorithm achieves a 1-2 orders of magnitude speedup compared to conventional GPW algorithms. Since our algorithm is well-suited for simulations with large basis sets, we applied it to 12 hybrid density functionals with pseudopotentials and a large uncontracted basis set to assess their performance on band gaps of 25 simple solids near the basis set limit. The la…
turboTDDFT 2.0 - Hybrid functionals and new algorithms within time-dependent density-functional perturbation theory
我们提出了一个新的版本的turboTDDFT代码具有实现的混合泛函，最近推出的伪埃尔米特变体的Liouville-Lanczos方法依赖于时间的密度泛函微扰理论，和一个新开发的类戴维森算法来计算选定的内部特征值/矢量的Liouvillian超算子。我们的实施是彻底验证对基准计算的花青苷（C $_{21}$ O $_{11}$ H $_{21}$）分子使用高斯09和turboTDDFT 1.0代码。
Numerical local "hybrid" functional treatment of selected diatomic molecules: comparison of energies and multipole moments to conventional hybrid functionals
V. V. Karasiev在[J. Chem. Phys. { \bf 118}，8567（2003）]中提出的新的局部“混合”泛函以非局部混合泛函为基准。它们的性能测试的总和高占据轨道能量，以及选定的双原子分子的电矩。新的泛函，随着Hartree-Fock和非混合泛函，有限差分计算，这是独立的基础。计算了6- 311 G、6- 311 G ++G（3df，3 pd）和AUG-cc-pVnZ（n= 3，4，6）基组与Hartree-Fock和常规密度泛函方法结合时的总能量和电矩的基组误差。有限差分局部“杂交”和基组非局部杂交泛函的结果之间的比较表明，局部和非局部杂交泛函的总能量同意在基组误差。与基组误差相比，多极矩的离散性在幅度上较大，但仍然相当小（小于6- 311 G基组产生的误差）。因此，我们建议使用新的本地“混合”泛函时，精度预计是足够的，因为他们需要一个解决方案的只是微分科恩-沙姆方程，而不是积分微分的情况下的混合泛函。
Native implementation of the machine-learned Skala exchange-correlation functional in CP2K: Unified one-centre reconstruction for molecular and condensed-phase calculations
Center for Advanced Systems Understanding (CASUS)（高级系统理解中心）；Helmholtz-Zentrum Dresden-Rossendorf（德累斯顿-罗斯多夫亥姆霍兹中心）；Department of Chemistry, University of Zurich（苏黎世大学化学系）；Institute of Artificial Intelligence, Technische Universität Dresden（德累斯顿工业大学人工智能研究所）
