Zobrazeno 1 - 10
of 41
pro vyhledávání: '"Lin, Peize"'
LibRPA is a software package designed for efficient calculations of random phase approximation (RPA) electron correlation energies from first principles using numerical atomic orbital (NAOs). Leveraging a localized resolution of identity (LRI) techni
Externí odkaz:
http://arxiv.org/abs/2407.19930
The random phase approximation (RPA) as formulated as an orbital-dependent, fifth-rung functional within the density functional theory (DFT) framework offers a promising approach for calculating the ground-state energies and the derived properties of
Externí odkaz:
http://arxiv.org/abs/2307.12029
Autor:
Tang, Zechen, Li, He, Lin, Peize, Gong, Xiaoxun, Jin, Gan, He, Lixin, Jiang, Hong, Ren, Xinguo, Duan, Wenhui, Xu, Yong
Hybrid density functional calculation is indispensable to accurate description of electronic structure, whereas the formidable computational cost restricts its broad application. Here we develop a deep equivariant neural network method (named DeepH-h
Externí odkaz:
http://arxiv.org/abs/2302.08221
Plasmon excitations in graphene, silicene and germanene are studied using linear-response time dependent density functional theory within the random phase approximation (RPA). Here, we examine both the plasmon dispersion behavior and lifetime of extr
Externí odkaz:
http://arxiv.org/abs/2210.11736
Hybrid density functional (HDF) approximations usually deliver higher accuracy than local and semilocal approximations to the exchange-correlation functional, but this comes with drastically increased computational cost. Practical implementations of
Externí odkaz:
http://arxiv.org/abs/2208.13375
We investigate the lead-free halide double perovskites (HDPs) Cs$ _2BB'X_6$ ($B$=Ag, Na; $B'$=In, Bi; $X$=Cl, Br) via first-principles calculations. We find that both the geometric and electric structures of the HDPs obtained by the Heyd-Scuseria-Ern
Externí odkaz:
http://arxiv.org/abs/2208.02950
Autor:
Lin, Peize, Tian, Yuan, Borsdorff, Tobias, Li, Zhiwei, Landgraf, Jochen, Wu, Hongyu, Xue, Jingkai, Ding, Dake, Ye, Hang, Zhu, Yizhi, Liu, Cheng
Publikováno v:
In Science of the Total Environment 20 November 2024 952
We present an efficient, linear-scaling implementation for building the (screened) Hartree-Fock exchange (HFX) matrix for periodic systems within the framework of numerical atomic orbital (NAO) basis functions. Our implementation is based on the loca
Externí odkaz:
http://arxiv.org/abs/2009.12505
Predicting molecular properties (e.g., atomization energy) is an essential issue in quantum chemistry, which could speed up much research progress, such as drug designing and substance discovery. Traditional studies based on density functional theory
Externí odkaz:
http://arxiv.org/abs/1906.11081
Autor:
Tang, Zechen, Li, He, Lin, Peize, Gong, Xiaoxun, Jin, Gan, He, Lixin, Jiang, Hong, Ren, Xinguo, Duan, Wenhui, Xu, Yong
Publikováno v:
Nature Communications; 10/11/2024, Vol. 15 Issue 1, p1-9, 9p