Zobrazeno 1 - 10
of 752
pro vyhledávání: '"Sun, Qiming"'
Autor:
Wu, Xiaojie, Sun, Qiming, Pu, Zhichen, Zheng, Tianze, Ma, Wenzhi, Yan, Wen, Yu, Xia, Wu, Zhengxiao, Huo, Mian, Li, Xiang, Ren, Weiluo, Gong, Sheng, Zhang, Yumin, Gao, Weihao
To meet the increasing demand of quantum chemistry calculations in data-driven chemical research, the collaboration between industrial stakeholders and the quantum chemistry community has led to the development of GPU4PySCF, a GPU-accelerated Python
Externí odkaz:
http://arxiv.org/abs/2404.09452
Autor:
Zhao, Shoukuan, Tang, Diandong, Xiao, Xiaoxiao, Wang, Ruixia, Sun, Qiming, Chen, Zhen, Cai, Xiaoxia, Li, Zhendong, Yu, Haifeng, Fang, Wei-Hai
Conical intersections (CIs) are pivotal in many photochemical processes. Traditional quantum chemistry methods, such as the state-average multi-configurational methods, face computational hurdles in solving the electronic Schr\"odinger equation withi
Externí odkaz:
http://arxiv.org/abs/2402.12708
Photocarriers in semiconductors excited by modulated laser sources give rise to charge diffusion waves that can be used to study and characterize the electronic transport properties of materials and devices. In this talk the concept of carrier diffus
Externí odkaz:
https://ul.qucosa.de/id/qucosa%3A38053
https://ul.qucosa.de/api/qucosa%3A38053/attachment/ATT-0/
https://ul.qucosa.de/api/qucosa%3A38053/attachment/ATT-0/
Autor:
Sun, Qiming
Separating the Coulomb potential into short-range and long-range components enables the use of different electron repulsion integral algorithms for each component. The short-range part can be efficiently computed using the analytical algorithm due to
Externí odkaz:
http://arxiv.org/abs/2306.12764
Autor:
Sun, Qiming
In this document, we briefly review the two-electron integral algorithms based on the range-separated algorithms and Fourier transform integral algorithms that are implement ed in the PySCF package. For each integral algorithm, we estimate the upper
Externí odkaz:
http://arxiv.org/abs/2302.11307
Autor:
Sun, Qiming
Publikováno v:
Journal of Chemical Physics; 5/7/2024, Vol. 160 Issue 17, p1-11, 11p
We present a formulation of relativistic self-consistent $GW$ for solids based on the exact two-component formalism with one-electron approximation (X2C1e) and non-relativistic Coulomb interactions. Our theory allows us to study scalar relativistic e
Externí odkaz:
http://arxiv.org/abs/2202.02252
Autor:
Yan, Ying, Cai, Jun, Tang, Yun, Lv, Jiongrui, Cheok, Adrian David, Wu, Edmond Qi, Sun, Qiming, Chen, Liang
Publikováno v:
In Applied Thermal Engineering 1 July 2024 248 Part B
Autor:
Pu, Zhichen, Li, Hao, Sun, Qiming, Zhang, Ning, Zhang, Yong, Shao, Sihong, Jiang, Hong, Gao, Yiqin, Xiao, Yunlong
Publikováno v:
Phys. Rev. Research 5, 013036 (2023)
An approach to generalize any kind of collinear functionals in density functional theory to non-collinear functionals is proposed. This approach, for the very first time, satisfies the correct collinear limit for any kind of functionals, guaranteeing
Externí odkaz:
http://arxiv.org/abs/2110.09897
Publikováno v:
In International Journal of Electrical Power and Energy Systems September 2024 160