The Bloch wavefunction leads either to mathematically impossible consequences or suggests that the ground state energy is a function of size and shape when the geometry of large crystals is considered in detail. It is incompatible with the assumption underlying the Born-von Karman periodic boundary condition. The source of the difficulty is the incorrect dependence of the Bloch wavefunction on the wavenumber index k. The mathematically impossible consequences can be overcome if the periodic part of the electron wavefunction is represented as un(r), which is dependent only on the band index, n, and is independent of the wavenumber index k. This correct form of the wavefunction is consistent with the Bloch theorem and with all other properties of Bloch wavefunctions. The correct form is also consistent with the Born-von Karman periodic boundary condition. The correct form of the electronic wavefunction in a periodic solid has profound consequences. It simplifies the calculation of electronic structure as only one wavefunction per band, un(r), needs to be evaluated. It brings about a conceptual unification between the band picture favored by physicists and the bond picture favored by chemists. The correct form of the electron wavefunction will simplify the understanding of many phenomena involving valence electrons.
Reconstructing the wavefunction of magnetic topological insulators MnBi2Te4 and MnBi4Te7 using spin-resolved photoemission
Stanford Institute for Materials and Energy Sciences, SLAC National Accelerator Laboratory（斯坦福材料能源科学研究所，SLAC国家加速器实验室）；Geballe Laboratory for Advanced Materials, Department of Physics and Applied Physics, Stanford University（斯坦福大学物理与应用物理系前沿材料盖博实验室）；Department of Condensed Matter Physics, Weizmann Institute of Science（魏茨曼科学研究所凝聚态物理系）；School of Physical Science and Technology, ShanghaiTech University（上海科技大学物质科学与技术学院）；ShanghaiTech Laboratory for Topological Physics（上海拓扑物理实验室）
Polarization-Modulated Angle-Resolved Photoemission Spectroscopy: Towards Circular Dichroism without Circular Photons and Bloch Wavefunction Reconstruction
Chungbuk National University（忠北国立大学）；Advanced-Basic-Convergence Research Institute, Chungbuk National University（忠北国立大学先进基础融合研究所）；Korea Institute for Advanced Study（韩国高等研究院）；Ewha Womans University（梨花女子大学）；Institute for Multiscale Matter and Systems, Ewha Womans University（梨花女子大学多尺度物质与系统研究所）；Northeastern University（东北大学）；Jilin University（吉林大学）；State Key Laboratory of Integrated Optoelectronics, College of Electronic Science and Engineering, Jilin University（吉林大学电子科学与工程学院集成光电子学国家重点实验室）
Dispersion Corrected Structural Properties and Quasiparticle Band Gaps of Several Organic Energetic Solids
我们对一系列含能固体进行了{ \it ab initio}计算，探索了它们的结构和电子性质。为了计算这些分子固体的基态体积，在DFT中采用了不同的色散校正方法，即Tkartchenko-Scheffler方法（有和没有自洽屏蔽），Grimme方法（D2，D3（BJ））和vdw-DF方法。我们的研究结果表明，色散校正方法是必不可少的，在理解这些复杂的结构与范德华相互作用和氢键。计算的基态体积和体积模量表明，每种方法的性能是不是唯一的，因此，仔细检查是强制性的解释理论预测。这项工作还强调了准粒子计算的重要性，在预测的带隙，这是在这里得到的GW近似。我们发现，所获得的带隙的范围从4至7 eV的不同的化合物，表明它们的绝缘性质。此外，我们显示准粒子能带结构计算的重要作用，相关的间隙与能量特性。
University of Maryland, College Park（马里兰大学帕克分校）；Institute for Physical Science and Technology, University of Maryland, College Park（马里兰大学物理科学与技术研究院）；Columbia University（哥伦比亚大学）；Flatiron Institute（平顿研究所）
