Atomic effective pseudopotentials enable atomistic calculations at the level of accuracy of density functional theory for semiconductor nanostructures with up to fifty thousand atoms. Since they are directly derived from ab-initio calculations performed in the local density approximation (LDA), they inherit the typical underestimated band gaps and effective masses. We propose an empirical correction based on the modification of the non-local part of the pseudopotential and demonstrate good performance for bulk binary materials (InP, ZnS, HgTe, GaAs) and quantum dots (InP, CdSe, GaAs) with diameters ranging from 1.0 nm to 4.45 nm. Additionally, we provide a simple analytic expression to obtain accurate quasiparticle and optical band gaps for InP, CdSe, and GaAs QDs, from standard LDA calculation.
Uncertainty of DFT calculated mechanical and structural properties of solids due to incompatibility of pseudopotentials and exchange-correlation functionals
$G^0W^0$ 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）
Ab initio simulation of photoemission spectroscopy in solids: Plane-wave pseudopotential approach, with applications to normal-emission spectra of Cu(001) and Cu(111)
Core reconstruction in pseudopotential calculations
本文提出了一种从赝势计算中获得全电子结果的新方法。这是通过使用Inglesfield的嵌入势方法在原子核区域中进行局部计算来实现的[J.Phys. C { \bf 14}，3795（1981）]。在这种方法中，核心区域是\emph{reconstructed}，并且没有进行先前解决该问题所需的简化近似（例如电荷密度/电势的球形对称或冻结核心电子）。嵌入方法需要一个准确的实空间格林函数，并给出了一组数值本征态在构建这个引入的误差分析。结果提出了散装铝的全电子重建，电荷密度和态密度。
Pseudopotentials, an overlooked source and remedy of DFT errors
Beijing Institute of Technology（北京理工大学）；Institute of Applied Physics and Computational Mathematics（应用物理与计算数学研究所）；Rensselaer Polytechnic Institute（伦斯勒理工学院）
Approaching finite-temperature phase diagrams of strongly correlated materials: a case study for V2O3
在强关联材料中考察相稳定性和相平衡，需要在局域密度近似（LDA）的多体扩展中达到一个新的水平，而不仅仅是光谱评估。在这里，我们把电荷自洽LDA+动态平均场论（DMFT）的方法的基础上投影局部轨道的LDA+DMFT接口和定制的赝势框架付诸行动，以解决现实的强关联系统的热力学。也就是说，一个著名的原型莫特现象系统V $_2$ O $_3$在较高温度下的电子相图的案例研究。我们能够描述一阶金属到绝缘体的转变与负压和温度的相关总能量的自洽计算与实验结果一致。
First-principles prediction of structure, energetics, formation enthalpy, elastic constants, polarization, and piezoelectric constants of AlN, GaN, and InN: comparison of local and gradient-corrected density-functional theory
Effect of Semicore Orbitals on the Electronic Band Gaps of Si, Ge, and GaAs within the GW Approximation
本文研究了半核心态对硅、锗和砷化镓的自能修正和电子能隙的影响。自能效应计算内GW的方法，和电子状态扩展在平面波的基础上。对于这些材料，我们产生{ \it ab initio}赝势处理的原子轨道的最外层的两个壳层的价态，而不是在传统的赝势计算的最外层的价壳层。由此产生的直接和间接的能隙进行比较与实验测量和以前的计算的基础上赝势和“全电子”的方法。我们的研究结果表明，与最近的说法相反，由于半核态的带隙的自能效应可以很好地占在标准的价赝势形式主义。
Minimizing propagated density errors of atomic core-electron for simultaneously accurate bandgaps and lattice constants in closed-shell Copper semiconductors
Key Lab of advanced optoelectronic quantum architecture and measurement (MOE), and School of Interdisciplinary Science, Beijing Institute of Technology（北京理工大学光电量子架构与测量教育部重点实验室，交叉科学学院）；Department of Physics, Applied Physics, and Astronomy, Rensselaer Polytechnic Institute（伦斯勒理工学院物理、应用物理和天文学系）
Electronic structures of crystalline and amorphous GeSe and GeSbTe compounds using machine learning empirical pseudopotentials
School of Computational Sciences, Korea Institute for Advanced Study（韩国高等科学研究院计算科学学院）；Center for AI and Natural Sciences, Korea Institute for Advanced Study（韩国高等科学研究院人工智能与自然科学中心）；Department of Materials Science and Engineering and Research Institute of Advanced Materials, Seoul National University（首尔国立大学材料科学与工程系及先进材料研究所）
A polynomial Ansatz for Norm-conserving Pseudopotentials
我们表明，有效的范数守恒赝势的电子结构计算可以从一个多项式Anterior的潜力。我们的赝势是径向变量的十次多项式，并且满足Troullier-Martins方法[Phys. Rev. B 43，1993（1991）]所施加的相同光滑条件，其中赝势由二十二次多项式表示。我们比较我们的方法Troullier-Martins方法在bcc结构的金刚石和铁的电子结构计算，发现这两种方法在计算总能量方面表现得同样好。然而，一阶和二阶导数的总能量相对于原子坐标收敛速度显着更快的平面波截止，如果标准Troullier-Martins的潜力取代这里介绍的赝势。
Efficient Bethe-Salpeter Equation Calculations Based on Numerical Atomic Orbitals and Norm-Conserving Pseudopotentials: Dual-${\boldsymbol k}$-Mesh Strategy
Institute of Physics, Chinese Academy of Sciences（中国科学院物理研究所）；University of Chinese Academy of Sciences（中国科学院大学）；HEDPS, CAPT, School of Physics and College of Engineering, Peking University（北京大学物理学院与工程学院极端条件物理中心、理论物理中心）；The NOMAD Laboratory at the Fritz-Haber-Institut der Max-Planck-Gesellschaft（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）；Institute of Molecular Physical Science, ETH Zürich（苏黎世联邦理工学院分子物理科学研究所）；Department of Chemistry, University of North Carolina at Chapel Hill（北卡罗来纳大学教堂山分校化学系）
Electronic structure of magnetic molecules V15: LDA+U calculations, X-ray emission and photoelectron spectra
本文研究了$_{15}$磁性分子（K-$_6$ [$_{15}$ As-$_6$ O-$_{42}$（H-$_2$ O）]-\cdot-8H-$_2$ O）-$ has been studied using LSDA+U band structure calculations, and measurements of X-ray photoelectron (valence band, core levels) and X-ray fluorescence spectra (vanadium K$ β_5-$ and L$ _{2，3}-$, and oxygen K$ α-$). Experiments confirm that vanadium ions are tetravalent in V$ _{15}-$, and their local atomic structure is close to that of CaV$ _3-$O$ _7 $. Comparison of experimental data with the results of electronic structure calculations show that the LSDA+U method provides a description of the electronic structure…
