Plane-wave electronic-structure predictions based upon orbital-dependent density-functional theory (OD-DFT) approximations, such as hybrid density-functional methods and self-interaction density-functional corrections, are severely affected by computational inaccuracies in evaluating electron interactions in the plane-wave representation. These errors arise from divergence singularities in the plane-wave summation of electrostatic and exchange interaction contributions. Auxiliary-function corrections are reciprocal-space countercharge corrections that cancel plane-wave singularities through the addition of an auxiliary function to the point-charge electrostatic kernel that enters into the expression of interaction terms. At variance with real-space countercharge corrections that are employed in the context of density-functional theory (DFT), reciprocal-space corrections are computationally inexpensive, making them suited to more demanding OD-DFT calculations. Nevertheless, there exists much freedom in the choice of auxiliary functions and various definitions result in different levels of performance in eliminating plane-wave inaccuracies. In this work, we derive exact point-charge auxiliary functions for the description of molecular structures of arbitrary translational symmetry, including the yet unaddressed one-dimensional case. In addition, we provide a critical assessment of different reciprocal-space countercharge corrections and demonstrate the improved accuracy of point-charge auxiliary functions in predicting the electronic levels and electrical response of conjugated polymers from plane-wave OD-DFT calculations.
Nonlinear Magnetic Orbital Hall Effect Induced by Spin-Orbit Coupling
Singapore University of Technology and Design（新加坡科技设计大学）；Beihang University（北京航空航天大学）；Yanshan University（燕山大学）；Fudan University（复旦大学）；Lanzhou University（兰州大学）；The Hong Kong Polytechnic University（香港理工大学）
Influence of edge Laser-Induced Periodic Surface Structures (LIPSS) on the electrical properties of fs laser-machined ITO microcircuits
Instituto de Nanociencia y Materiales de Aragón, INMA, CSIC-Universidad de Zaragoza（阿拉贡纳米科学与材料研究所，INMA，西班牙科学研究中心-萨拉戈萨大学）；Nanotechnology on Surfaces and Plasma, Instituto de Ciencia Materiales de Sevilla, ICMS, CSIC-Universidad de Sevilla（表面与等离子体纳米技术，塞维利亚材料科学研究所，ICMS，西班牙科学研究中心-塞维利亚大学）；Dpto. Física Aplicada I. Escuela Politécnica Superior. Universidad de Sevilla（应用物理系I，高等理工学院，塞维利亚大学）；Bundesanstalt für Materialforschung und –prüfung (BAM)（联邦材料与测试研究所 (BAM)）
All-electron Quasiparticle Self-consistent GW for Molecules and Periodic Systems within the Numerical Atomic Orbital Framework
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 Fritz Haber Institute 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）
Ferroelectric Altermagnetic Chern Insulator in magnetic field: electrical control of the Chern number
International Research Centre Magtop, Institute of Physics, Polish Academy of Sciences（波兰科学院物理研究所磁顶国际研究中心）；Department of Physics, University of Guilan（吉兰大学物理系）
Fast and Scalable GPU-Accelerated Quantum Chemistry for Periodic Systems with Gaussian Orbitals: Implementation and Hybrid Density Functional Theory Calculations
All-electron machine-learned orbital-free density functional for periodic CHNO systems
Interdisciplinary Center for Scientific Computing (IWR), Heidelberg University（海德堡大学跨学科科学计算中心）；Centre for Science at Extreme Conditions and SUPA, School of Physics and Astronomy, University of Edinburgh（爱丁堡大学物理与天文学学院极端条件科学与SUPA中心）
