All-electron GW approximation with the mixed basis expansion based on the full-potential LMTO method |
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| Institution: | 1. Department of Physics, Osaka University, 1-16 Machikaneyama, Toyonaka 560-0043, Japan;2. Sandia National Laboratory, Livermore, CA, USA;1. School of Physics and Wuhan National High Magnetic Field Center, Huazhong University of Science and Technology, Wuhan 430074, China;2. College of Physics and Electronic Science, Hubei Normal University, Huangshi 435002, China;1. Department of Physics, B.S. Abdur Rahman Crescent Institute of Science and Technology, Chennai, India;2. Department of Physics, NIT, Srinagar, India;1. Centre for Advanced Research in Sciences (CARS), University of Dhaka, Dhaka, 1000, Bangladesh;2. Department of Physics, University of Dhaka, Dhaka, 1000, Bangladesh;1. College of Chemistry and Environmental Engineering, Yangtze University, Jingzhou 434023, China;2. School of Environmental and Municipal Engineering, Qingdao University of Technology, Qingdao 266033, China;3. School of Materials Science and Engineering, Sun Yat-sen University, Guangzhou 510275, China;1. Department of Physics and Astrophysics, University of Delhi (DU), Delhi 110007, India;2. Department of Physics Kirori Mal College, University of Delhi, Delhi 110007, India;3. Functional Materials Division, SSPL, Timarpur, New Delhi 110054, India |
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| Abstract: | We present a new all-electron, augmented-wave implementation of the GW approximation using eigenfunctions generated by a recent variant of the full-potential LMTO method. The dynamically screened Coulomb interaction W is expanded in a mixed basis set which consists of two contributions, local atom-centered functions confined to muffin-tin spheres, and plane waves with the overlap to the local functions projected out. The former can include any of the core states; thus the core and valence states can be treated on an equal footing. Systematic studies of semiconductors and insulators show that the GW fundamental bandgaps consistently fall low in comparison to experiment. Also the quasi-particle (QP) levels differ significantly from other, approximate methods, in particular those that approximate the core with a pseudopotential, or those that include valence states only. |
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