The non-resonant tunneling regime for charge transfer across nanojunctions is critically dependent on the so-called β parameter, governing the exponential decay of the current as the length of the junction increases. For periodic materials, this parameter can be theoretically evaluated by computing the complex band structure (CBS) -- or evanescent states -- of the material forming the tunneling junction. In this work we present the calculation of the CBS for organic polymers using a variety of computational schemes, including standard local, semilocal, and hybrid-exchange density functionals, and many-body perturbation theory within the GW approximation. We compare the description of localization and β parameters among the adopted methods and with experimental data. We show that local and semilocal density functionals systematically underestimate the β parameter, while hybrid-exchange schemes partially correct for this discrepancy, resulting in a much better agreement with GW calculations and experiments. Self-consistency effects and self-energy representation issues of the GW corrections are discussed together with the use of Wannier functions to interpolate the electronic band-structure.
$^{27}$Al NMR spectroscopic and DFT computational study of the quadrupole coupling of aluminium in two polymorphs of the complex aluminium hydride CsAlH4
Decoupling interface and thickness effects on hydrogen absorption in V/MgO: experiments and DFT
School of Electronic Technology and Engineering, Shanghai Technical Institute of Electronics and Information（上海电子信息职业技术学院电子技术与工程学院）；School of Materials Science and Engineering, Shanghai University（上海大学材料科学与工程学院）
Crystal structure prediction with nuclear quantum and finite-temperature effects via deep free energy learning
National Key Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics（计算物理全国重点实验室，应用物理与计算数学研究所）；Artificial Intelligence for Science Institute（人工智能科学研究所）；Key Laboratory of Material Simulation Methods and Software of Ministry of Education, College of Physics, Jilin University（教育部材料模拟方法与软件重点实验室，吉林大学物理学院）；International Center of Future Science, Jilin University（吉林大学未来科学国际中心）；Institute of Physics, École Polytechnique Fédérale de Lausanne (EPFL)（洛桑联邦理工学院物理研究所）；Institute of Physics, Chinese Academy of Sciences（中国科学院物理研究所）；HEDPS, CAPT, College of Engineering, Peking University（北京大学工学院力学航空航天学院（高能量密度物理教育部重点实验室、先进结构与技术研究中心））
Fingerprints of carbon defects in vibrational spectra of gallium nitride (GaN) consider-ing the isotope effect
Leibniz-Institut für Kristallzüchtung (IKZ)（莱布尼茨晶体生长研究所）；Center for Computational Materials Science, United States Naval Research Laboratory（美国海军研究实验室计算材料科学中心）；Institute of Experimental Physics, TU Bergakademie Freiberg（弗莱贝格矿业技术大学实验物理研究所）；Ferdinand-Braun-Institut (FBH)（费迪南德·布劳恩研究所）；Institute of Solid State Physics, Technische Universität Berlin（柏林工业大学固体物理研究所）；Technische Physik, University of Würzburg（维尔茨堡大学技术物理系）
Path-integral molecular dynamics with actively-trained and universal machine learning force fields
Lomonosov Moscow State University（莫斯科国立大学）；Skobeltsyn Institute of Nuclear Physics, Lomonosov Moscow State University（莫斯科国立大学斯科别利岑核物理研究所）；Skolkovo Institute of Science and Technology（斯科尔科沃科学技术学院）；Digital Materials LLC（数字材料有限责任公司）；HSE University（高等经济大学）；Moscow Institute of Physics and Technology（莫斯科物理技术学院）；Emanuel Institute of Biochemical Physics of the Russian Academy of Sciences（俄罗斯科学院伊曼纽尔生化物理研究所）
