Density-Based Basis-Set Incompleteness Correction for GW Methods
نویسندگان
چکیده
منابع مشابه
Adapting DFT+U for the Chemically Motivated Correction of Minimal Basis Set Incompleteness.
Recent algorithmic and hardware advances have enabled the application of electronic structure methods to the study of large-scale systems such as proteins with O(10(3)) atoms. Most such methods benefit greatly from the use of reduced basis sets to further enhance their speed, but truly minimal basis sets are well-known to suffer from incompleteness error that gives rise to incorrect description...
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15 صفحه اولBenchmark of GW methods for azabenzenes
Noa Marom,1 Fabio Caruso,2 Xinguo Ren,2 Oliver T. Hofmann,2 Thomas Körzdörfer,3 James R. Chelikowsky,1 Angel Rubio,2,4 Matthias Scheffler,2 and Patrick Rinke2 1Center for Computational Materials, Institute for Computational Engineering and Sciences, The University of Texas at Austin, Austin, Texas 78712, USA 2Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195, Berlin, Germa...
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ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2019
ISSN: 1549-9618,1549-9626
DOI: 10.1021/acs.jctc.9b01067