Zobrazeno 1 - 10
of 117
pro vyhledávání: '"Hu, Zhonghan"'
Autor:
Ni, Liyan, Hu, Zhonghan
A few comments regarding the difference between the velocity-Verlet and position-Verlet integrators
Comment: 2 pages
Comment: 2 pages
Externí odkaz:
http://arxiv.org/abs/2407.18726
Publikováno v:
J. Chem. Phys. 161, 054102 (2024)
An outstanding property of any Hamiltonian system is the symplecticity of its flow, namely, the continuous trajectory preserves volume in phase space. Given a symplectic but discrete trajectory generated by a transition matrix applied at a fixed time
Externí odkaz:
http://arxiv.org/abs/2405.07410
Autor:
Hu, Zhonghan
Publikováno v:
J. Chem. Phys. 156, 034111 (2022)
Accurate simulations of a condensed system of ions or polar molecules are concerned with proper handlings of the involved electrostatics. For such a Coulomb system at a charged planar interface, the Coulomb interaction averaged over the lateral direc
Externí odkaz:
http://arxiv.org/abs/2110.12795
Autor:
Hu, Zhonghan
Three comments on a recent paper entitled ``Macroscopic surface charges from microscopic simulations'' [J. Chem. Phys. 153, 164709 (2020)]
Comment: 2 pages, 1 figure
Comment: 2 pages, 1 figure
Externí odkaz:
http://arxiv.org/abs/2106.12291
The Ewald3D sum with the tinfoil boundary condition (e3dtf) evaluates the electrostatic energy of a finite unit cell inside an infinitely periodic supercell. Although it has been used as a {\it de facto} standard treatment of electrostatics for simul
Externí odkaz:
http://arxiv.org/abs/1812.00295
Akademický článek
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Publikováno v:
Journal of Chemical Physics, 147, 126101, (2017)
Using an example of a mixed discrete-continuum representation of charges under the periodic boundary condition, we show that the exact pairwise form of the Ewald sum, which is well-defined even if the system is non-neutral, provides a natural startin
Externí odkaz:
http://arxiv.org/abs/1709.07753
Akademický článek
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Autor:
Huang, Weizhong, Tang, Fuming, Hu, Wenhong, Xu, Yuechao, Luo, Wanwei, Hu, Zhonghan, Jia, Xiaoyu, Wu, Dazhen *, Gong, Dirong *
Publikováno v:
In Materials Today Communications March 2021 26
Autor:
Pan, Cong, Hu, Zhonghan
Publikováno v:
J. Chem. Theory Comput. (2014), 10, 534
We present a rigorous Ewald summation formula to evaluate the electrostatic interactions in two-dimensionally periodic planar interfaces of three-dimensional systems. By rewriting the Fourier part of the summation formula of the original Ewald2D expr
Externí odkaz:
http://arxiv.org/abs/1409.4131