Zobrazeno 1 - 10
of 166
pro vyhledávání: '"Xinguo, Ren"'
Autor:
Zechen Tang, He Li, Peize Lin, Xiaoxun Gong, Gan Jin, Lixin He, Hong Jiang, Xinguo Ren, Wenhui Duan, Yong Xu
Publikováno v:
Nature Communications, Vol 15, Iss 1, Pp 1-9 (2024)
Abstract Hybrid density functional calculations are essential for accurate description of electronic structure, yet their widespread use is restricted by the substantial computational cost. Here we develop DeepH-hybrid, a deep equivariant neural netw
Externí odkaz:
https://doaj.org/article/b84b544afc904ea6981a4d98ff2872be
Publikováno v:
Physical Review Research, Vol 6, Iss 3, p 033172 (2024)
A widely adopted computational protocol in contemporary materials research is to first relax materials' geometries using semilocal density functional approximations (DFA), and then determining their electronic band structures using the more expensive
Externí odkaz:
https://doaj.org/article/b4e6cf3e4c624a8fa6e1376129b76d42
Publikováno v:
Physical Review Research, Vol 6, Iss 1, p 013123 (2024)
The shift current effect, in materials lacking inversion symmetry, may potentially allow the performance of photovoltaics to surpass the Shockley-Queisser limit for traditional p-n junction-based photovoltaics. Although the shift-current effect has b
Externí odkaz:
https://doaj.org/article/952e97171a364b2db40095f20636cb93
Autor:
Guanghui Cai, Zhendong Cao, Fankai Xie, Huaxian Jia, Wei Liu, Yaxian Wang, Feng Liu, Xinguo Ren, Sheng Meng, Miao Liu
Publikováno v:
Materials Futures, Vol 3, Iss 2, p 025601 (2024)
DFT + U is a widely used treatment in the density functional theory (DFT) to deal with correlated materials that contain open-shell elements, whereby the quantitative and sometimes even qualitative failures of local and semi-local approximations can
Externí odkaz:
https://doaj.org/article/b3587ef094c24a249b229d5ae3782169
Autor:
Sixian Yang, Xinguo Ren
Publikováno v:
New Journal of Physics, Vol 24, Iss 3, p 033049 (2022)
The energy differences between the face-centered cubic (fcc) and hexagonal closed packed (hcp) structures of the argon (Ar) crystal are studied using the first-principles electronic-structure approach at the level of random phase approximation (RPA)
Externí odkaz:
https://doaj.org/article/174e16d58a7a439ba3c0f45f5f5ce06e
Autor:
Thomas Hofmann, Xinguo Ren, Alfred J Weymouth, Daniel Meuer, Alexander Liebig, Andrea Donarini, Franz J Giessibl
Publikováno v:
New Journal of Physics, Vol 24, Iss 8, p 083018 (2022)
Artificial diamond is created by exposing graphite to pressures on the order of 10 GPa and temperatures of about 2000 K. Here, we provide evidence that the pressure exerted by the tip of an atomic force microscope onto graphene over the carbon buffer
Externí odkaz:
https://doaj.org/article/e90642564bd544319019bf635f8f03fe
Publikováno v:
New Journal of Physics, Vol 24, Iss 9, p 093032 (2022)
Modeling the α–γ isostructural phase transition of cerium (Ce) within the framework of density functional theory is challenging because the 4f electron in Ce is difficult to characterize. The use of a fraction of exact exchange in the hybrid func
Externí odkaz:
https://doaj.org/article/8452e4b8cff142ff89bd85c709c02c7e
Autor:
Chandana Choudhury Barua, Prakash Haloi, Beenita Saikia, Kunjbihari Sulakhiya, Debesh Chandra Pathak, Shantanu Tamuli, Hooriah Rizavi, Xinguo Ren
Publikováno v:
Pharmaceutical Biology, Vol 56, Iss 1, Pp 245-252 (2018)
Context: Depression is an inflammatory, commonly occurring and lethal psychiatric disorder having high lifetime prevalence. Zanthoxylum alatum Roxb. (Rutaceae), commonly called Timur, has high medicinal value and is used ethnomedicinally for the trea
Externí odkaz:
https://doaj.org/article/8da1a445f0b84e4fb597c493710cc510
Autor:
Xiaojun Xin, Li-Yong Gan, Michel A. Van Hove, Xinguo Ren, Hongyan Wang, Chun-Sheng Guo, Yong Zhao
Publikováno v:
ACS Omega, Vol 1, Iss 5, Pp 1004-1009 (2016)
Externí odkaz:
https://doaj.org/article/17dff003aa2e4cb89629470f3a5f9ccc
Publikováno v:
The Journal of Physical Chemistry Letters. 13:427-432
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