相关论文: Highly asymmetric electrolytes in the primitive mo…
Aqueous lithium chloride solutions up to very high concentrations were investigated in classical molecular dynamics simulations. Various force fields based on the 12-6 Lennard-Jones model, parametrized for non-polarizable water solvent…
The association and dissociation of ion pairs in water are fundamental to physical chemistry, yet their reaction coordinates are complex, involving not only interionic distance but also solvent-mediated hydration structures. These processes…
We develop a highly accurate analytic approximation for small-scale non-cold relic perturbations by solving the collisionless Boltzmann equation in the quasi-stationary regime. The approximation is implemented in CLASSIER (CLASS Integral…
We propose loading trapped ions into microtraps formed by an optical lattice. For harmonic microtraps, the Coulomb coupling of the spatial motions of neighboring ions can be used to construct a broad class of effective short-range…
We introduce an ultrasoft core model of interpenetrating polycations and polyanions with continuous Gaussian charge distributions, to investigate polyelectrolyte aggregation in dilute and semi-dilute, salt-free solutions. The model is…
We present an efficient approach to the electron correlation problem that is well-suited for strongly interacting many-body systems, but requires only mean-field-like computational cost. %which is based on orbital optimization of electron…
A model is presented for the solution of electrokinetic phenomena of colloidal suspensions in fluid mixtures. We solve the discrete Boltzmann equation with a BGK collision operator using the lattice Boltzmann method to simulate binary fluid…
Exploratory variational pseudopotential density functional calculations are performed for the electronic properties of many-electron systems in the 3D cartesian coordinate grid (CCG). The atom-centered localized gaussian basis set,…
The generation of high harmonics in laser-irradiated light homonuclear diatomics (H2+, N2 and O2) compared to that in atomic counterparts (of nearly identical binding energy) is studied within the velocity gauge version of conventional…
We use a mapping of the quasi-2D electron liquid to a classical fluid and use the hypernetted-chain equation inclusive of bridge corrections, i.e., CHNC, to calculate the electron pair-distribution functions and exchange-correlation…
The Fermi-Hubbard model is the starting point for the simulation of many strongly correlated materials, including high-temperature superconductors, whose modelling is a key motivation for the construction of quantum simulation and computing…
This paper presents an efficient parallel direct algorithm with near-optimal complexity for the compact fourth and sixth-order approximation of the three-dimensional Helmholtz equations [1] with the problem coefficient depending on only one…
Hyperspectral imaging is a powerful technology that is plagued by large dimensionality. Herein, we explore a way to combat that hindrance via non-contiguous and contiguous (simpler to realize sensor) band grouping for dimensionality…
The atomic-scale response of inhomogeneous fluids at interfaces and surrounding solute particles plays a critical role in governing chemical, electrochemical and biological processes at such interfaces. Classical molecular dynamics…
Hyperbolic networks have shown prominent improvements over their Euclidean counterparts in several areas involving hierarchical datasets in various domains such as computer vision, graph analysis, and natural language processing. However,…
Our recent result on the construction of perfect fluid equations with N=1,2 Schr\"odinger supersymmetry [Mod. Phys. Lett. A 41 (2026) 2550214] is extended to accommodate nonrelativistic conformal supersymmetries of other types. Two cases…
Quasi-equilibrium approximation is a widely used closure approximation approach for model reduction with applications in complex fluids, materials science, etc. It is based on the maximum entropy principle and leads to thermodynamically…
We present a hybrid method for the simulation of colloidal systems, that combines molecular dynamics (MD) with the Lattice-Boltzmann (LB) scheme. The LB method is used as a model for the solvent in order to take into account the…
Computational Fluid Dynamics simulations are crucial in industrial applications but require extensive computational resources, particularly for extreme turbulent regimes. While classical digital approaches remain the standard, quantum…
We calculated the spatial distribution of reduced density and pair distribution function (PDF) of solvent hard spheres near a solute using three-dimensional Ornstein-Zernike (OZ) equations coupled with closures in which Percus-Yevick (PY)…