30 citations · 137 across the 8 of their papers we have counts for
8 papers
The Symmetry-Preserving Mean Field Condition for Electrostatic Correlations in Bulk
Zhonghan Hu
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 pla…
Comment on "Macroscopic surface charges from microscopic simulations" [J. Chem. Phys. 153, 164709 (2020)]
Zhonghan Hu
Three comments on a recent paper entitled ``Macroscopic surface charges from microscopic simulations'' [J. Chem. Phys. 153, 164709 (2020)]
Analytic Theory of Finite-size Effects in Supercell Modelings of Charged Interfaces
Cong Pan, Shasha Yi, Zhonghan Hu
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 u…
Note: A pairwise form of the Ewald sum for non-neutral systems
Shasha Yi, Cong Pan, Zhonghan Hu
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…
Rigorous Error Bounds for Ewald Summation of Electrostatics at Planar Interfaces
Cong Pan, Zhonghan Hu
We present a rigorous Ewald summation formula to evaluate the electrostatic interactions in two-dimensionally periodic planar interfaces of three-dimensional systems. By rewriting…
On the efficient and accurate short-ranged simulations of uniform polar molecular liquids
Jocelyn M. Rodgers, Zhonghan Hu, John D. Weeks
We show that spherical truncations of the 1/r interactions in models for water and acetonitrile yield very accurate results in bulk simulations for all site-site pair correlation f…
Acetonitrile on silica surfaces and at its liquid-vapor interface: structural correlations and collective dynamics
Zhonghan Hu, John D. Weeks
Solvent structure and dynamics of acetonitrile at its liquid-vapor (LV) interface and at the acetonitrile-silica (LS) interface are studied by means of molecular dynamics simulatio…
Efficient solutions of self-consistent mean field equations for dewetting and electrostatics in nonuniform liquids
Zhonghan Hu, John D. Weeks
We use a new configuration-based version of linear response theory to efficiently solve self-consistent mean field equations relating an effective single particle potential to the…