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The Journal of Physical Chemistry. A|August 24, 2021
Realizing Effective Cubic-Scaling Coulomb Hole Plus Screened Exchange Approximation in Periodic Systems via Interpolative Separable Density Fitting with a Plane-Wave Basis SetHuanhuan Ma, Lei Wang, Lingyun Wan, et al.ACS Nano|January 18, 2014
Energy level realignment in weakly interacting donor-acceptor binary molecular networksJian-Qiang Zhong, Xinming Qin, Jia-Lin Zhang, et al.Journal of the American Chemical Society|October 17, 2012
High thermoelectric and reversible p-n-p conduction type switching integrated in dimetal chalcogenideChong Xiao, Xinming Qin, Jie Zhang, et al.The Journal of Chemical Physics|January 16, 2026
The Coulomb singularity corrections in plane-wave electronic structure calculations: Implementation and benchmarkingYexuan Lin, Sheng Chen, Linhao Wang, et al.Nature Communications|February 27, 2025
Advancing nonadiabatic molecular dynamics simulations in solids with E(3) equivariant deep neural hamiltoniansChangwei Zhang, Yang Zhong, Zhi-Guo Tao, et al.Science Bulletin|January 19, 2023
High performance computing of DGDFT for tens of thousands of atoms using millions of cores on Sunway TaihuLightWei Hu, Xinming Qin, Qingcai Jiang, et al.Pageof 3