We present a systematic study of the performance of numerical pseudo-atomic orbital basis sets in the calculation of dielectric matrices of extended systems using the self-consistent Sternheimer approach of [F. Giustino et al., Phys. Rev. B 81 (11), 115105 (2010)]. In order to cover a range of systems, from more insulating to more metallic character, we discuss results for the three semiconductors diamond, silicon, and germanium. Dielectric matrices calculated using our method fall within 1-3% of reference planewaves calculations, demonstrating that this method is promising. We find that polarization orbitals are critical for achieving good agreement with planewaves calculations, and that only a few additional ζ's are required for obtaining converged results, provided the split norm is properly optimized. Our present work establishes the validity of local orbital basis sets and the self-consistent Sternheimer approach for the calculation of dielectric matrices in extended systems, and prepares the ground for future studies of electronic excitations using these methods.
A finite-element Delta-Sternheimer approach for computing accurate all-electron RPA correlation energies of polyatomic molecules
Institute of Physics, Chinese Academy of Sciences（中国科学院物理研究所）；School of Physical Sciences, University of Chinese Academy of Sciences（中国科学院大学物理科学学院）；SKLMS, ICMSEC, NCMIS, Academy of Mathematics and Systems Science, Chinese Academy of Sciences（中国科学院数学与系统科学研究院）；School of Mathematical Sciences, University of Chinese Academy of Sciences（中国科学院大学数学科学学院）
$G^0W^0$ implementation based on the pseudopotential and numerical-atomic-orbital basis-set framework: Algorithms and benchmarks
Institute of Physics, Chinese Academy of Sciences（中国科学院物理研究所）；School of Physical Sciences, University of Chinese Academy of Sciences（中国科学院大学物理科学学院）；The NOMAD Laboratory at the FHI of the Max Planck Society（马克斯·普朗克学会弗里茨·哈伯研究所NOMAD实验室）；Institute of Artificial Intelligence, Hefei Comprehensive National Science Center（合肥综合性国家科学中心人工智能研究院）；CAS Key Laboratory of Quantum Information, University of Science and Technology of China（中国科学技术大学量子信息重点实验室）
First-principles approach to electric polarization and dielectric constant calculations using generalized Wannier functions
本文描述了一种计算绝缘体在外加电场作用下的电子性质的方法。它基于相对于轨道的电焓泛函的最小化，轨道在晶体平移下表现为Wannier函数，但不一定正交。本文扩展了Nunes和Vanderbilt（NV）[Phys. Rev. Lett. 73，712（1994）]，他证明了Wannier函数表示可用于研究有限电场存在下的绝缘晶体。根据Fernández等人的一项研究[Phys. Rev. B. 58，R7480（1998）]，NV方法的第一原理实现受到正交波函数上的局部化约束的影响，这影响物理结果的准确性。我们表明，由于非正交的广义Wannier函数可以更本地化比他们的正交同行，由于本地化约束的误差减少，从而提高计算的物理量的精度。
