相关论文: Highly asymmetric electrolytes in the primitive mo…
Highly concentrated aqueous lithium chloride solutions were investigated by classical molecular dynamics (MD) and reverse Monte Carlo (RMC) simulations. At first MD calculations were carried out applying twenty-nine combinations of…
We prove existence and uniqueness of strong (pointwise) solutions to a linear nonlocal strongly coupled hyperbolic system of equations posed on all of Euclidean space. The system of equations comes from a linearization of a nonlocal model…
We present a novel deep learning approach to approximate the solution of large, sparse, symmetric, positive-definite linear systems of equations. These systems arise from many problems in applied science, e.g., in numerical methods for…
Recently developed analytic approximation for the equation of state of fully ionized nonideal electron-ion plasma mixtures [Potekhin et al., Phys. Rev. E, 79, 016411 (2009); arXiv:0812.4344], which covers the transition between the weak and…
We present the first set of results of solving the Hartree-Fock-Bogoliubov equations, which describe the self-consistent mean field theory with pairing interaction. Calculations for even-even nuclei are carried out on a two-dimensional…
The alignment of the frontier orbital energies of an adsorbed molecule with the substrate Fermi level at metal-organic interfaces is a fundamental observable of significant practical importance in nanoscience and beyond. Typical density…
We discuss in detail a recently proposed hybrid particle-continuum scheme for complex fluids and evaluate it at the example of a confined homopolymer solution in slit geometry. The hybrid scheme treats polymer chains near the impenetrable…
In some cases, computational benefit can be gained by exploring the hyper parameter space using a deterministic set of grid points instead of a Markov chain. We view this as a numerical integration problem and make three unique…
To model the propagation of large water waves and associated loads applied to offshore structures, scientists and engineers have a need of fast and accurate models. A wide range of models have been developped in order to predict wave-fields…
An efficient coarse-mesh nodal integral method (NIM), based on cell-centered variables and termed the cell-centered NIM (CCNIM), is developed and applied to solve multi-dimensional, time-dependent, nonlinear Burgers equations, extending the…
We develop a linearly-scaling variant of the Force Coupling Method [K. Yeo and M. R. Maxey, J. Fluid Mech. 649, 205-231 (2010)] for computing hydrodynamic interactions among particles confined to a doubly-periodic geometry with either a…
A theoretical description for the radial density profile of a finite number of identical charged particles confined in a harmonic trap is developed for application over a wide range of Coulomb coupling (or, equivalently, temperatures) and…
Linearized Coupled Cluster Doubles (LinCCD) often provides near-singular energies in small-gap systems that exhibit static correlation. This has been attributed to the lack of quadratic $T_2^2$ terms that typically balance out small energy…
Supersymmetry is an algebraic property of a quantum Hamiltonian that, by giving every boson a fermionic superpartner and vice versa, may underpin physics beyond the Standard Model. Fractional bosonic and fermionic quasiparticles are…
The Coulomb logarithm often enters various plasma models and simulation methods for computing the transport and relaxation properties of plasmas. Traditionally, a classical pair collision picture was used to calculate the Coulomb logarithm…
We study the structural and thermodynamic properties of a model of point particles interacting by means of a Gaussian pair potential first introduced by Stillinger [Stillinger F H 1976 J. Chem. Phys. 65, 3968]. By employing integral…
We propose a hybrid quantum-classical eigensolver to address the computational challenges of simulating strongly correlated quantum many-body systems, where the exponential growth of the Hilbert space and extensive entanglement render…
This work develops a nonlinear multigrid method for diffusion problems discretized by cell-centered finite volume methods on general unstructured grids. The multigrid hierarchy is constructed algebraically using aggregation of degrees of…
Molecular simulations in an open environment, involving ion exchange, are necessary to study various systems, from biosystems to confined electrolytes. However, grand-canonical simulations are often computationally demanding in condensed…
The excess entropy of restricted primitive model electrolytes is calculated using a potential based approach through the symmetric Poisson-Boltzmann and the modified Poisson-Boltzmann theories. The theories are utilized in conjunction with…