Optimally tuned starting point for single-shot<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>G</mml:mi><mml:mi>W</mml:mi></mml:mrow></mml:math>calculations of solids
نویسندگان
چکیده
The dependence of ab initio many-body perturbation theory within the $GW$ approximation on eigensystem used in calculating quasiparticle corrections limits this method's predictive power. Here, we investigate accuracy recently developed Wannier-localized optimally tuned screened range-separated hybrid (WOT-SRSH) functional as a generalized Kohn-Sham starting point for single-shot ($G_0W_0$) calculations range semiconductors and insulators. Comparison to based well-established functionals, namely PBE, PBE0, HSE, well self-consistent schemes experiment, shows that band gaps computed via $G_0W_0$@WOT-SRSH have level precision is comparable more advanced methods such (QS$GW$) eigenvalue (ev$GW$). We also find improves description states deeper valence manifold. Finally, show significantly reduces sensitivity ambiguities underlying WOT-SRSH tuning procedure.
منابع مشابه
Freely Available, Optimally Tuned Iterative Thresholding Algorithms for Compressed Sensing
We conducted an extensive computational experiment, lasting multiple CPU-years, to optimally select parameters for important classes of algorithms for finding sparse solutions of underdetermined systems of linear equations. We make the optimally tuned implementations freely available at sparselab.stanford.edu; they can be used ’out of the box’ with no user input: it is not necessary to select t...
متن کاملStochastic Optimally Tuned Range-Separated Hybrid Density Functional Theory.
We develop a stochastic formulation of the optimally tuned range-separated hybrid density functional theory that enables significant reduction of the computational effort and scaling of the nonlocal exchange operator at the price of introducing a controllable statistical error. Our method is based on stochastic representations of the Coulomb convolution integral and of the generalized Kohn-Sham...
متن کاملburnsurgery.org: a starting point for intensivists
Intensivists may provide initial management to patients with major burns, despite lacking extensive knowledge and experience. Burnsurgery.org is a free website " designed to provide comprehensive, up-to-date educational tools for burn care professionals throughout the world ". The site is operated by a nonprofit educational group, with editors from Brigham and Women's Hospital in Boston, MA, US...
متن کاملA New Starting Point for Atom Interferometry
Interferometers using atoms rather than light can measure acceleration and rotation to high precision. Because atoms are slower than light, atom interferometers have the potential to reach greater inertial sensitivity than their optical counterparts. However, one of the main limitations in atomic interferometry has been discriminating the different contributions to the interference signal. Brig...
متن کاملReiki: a starting point for integrative medicine.
Afamily physician meets a new patient, who complains of frequent headaches and back stiffness, and is now concerned about frequent episodes of colds and cough. The patient uses a variety of herbs, and has seen an acupuncturist, without much improvement. He is increasingly concerned by his symptoms, and wants to use his health insurance to cover any further treatment costs. Motivated by such pra...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Physical Review Materials
سال: 2022
ISSN: ['2476-0455', '2475-9953']
DOI: https://doi.org/10.1103/physrevmaterials.6.053802