Related papers: The modified quasichemical model in the Distinguis…
The Modified Quasichemical Model in the Pair Approximation (MQMPA) can effectively capture the thermodynamic features of a binary solution with Short-Range Ordering (SRO). If the model is used to treat a ternary solution, a geometric…
A binary solution with short-range ordering (SRO) exhibits characteristic solution thermodynamics. The Modified Quasichemical Model in the Pair Approximation (MQMPA) can effectively capture the thermodynamic features of a binary solution…
The multipole-expansion (MPE) model is an implicit solvation model used to efficiently incorporate solvent effects in quantum chemistry. Even within the recent direct approach, the multipole basis used in MPE to express the dielectric…
Ever-increasing interests to more accurate thermodynamic predictions of phase diagrams motivate more reliable thermodynamic models to be developed. The Modified Quasichemical Model within the two-sublattice Quadruplet Approximation (MQMQA)…
The modified quasichemical model in the quadruplet approximation (MQMQA) considers the first- and the second-nearest-neighbor coordination and interactions, particularly useful in describing short-range ordering in complex liquids such as…
This paper mainly considers three iterations based on charge-conservative finite element approximation in Lipschitz domain for the stationary thermally coupled inductionless MHD equations. Based on the hybrid finite element method, the…
The adoption of detailed mechanisms for chemical kinetics often poses two types of severe challenges: First, the number of degrees of freedom is large; and second, the dynamics is characterized by widely disparate time scales. As a result,…
A chemo-mechanical model for a finite-strain elasto-viscoplastic material containing multiple chemical components is formulated and an efficient numerical implementation is developed to solve the resulting transport relations. The numerical…
We introduce a general framework for many-body force field models, the Completely Multipolar Model (CMM), that utilizes multipolar electrical moments modulated by exponential decay of electron density as a common functional form for all…
A pseudo ternary diffusion couple technique in a multicomponent system by simplifying the mathematical complications of Onsager formalism is proposed for the estimation of composition dependent values of the interdiffusion coefficients.…
The ground state of a many body Hamiltonian considered in the quasiparticle representation is redefined by accounting for the quasiparticle quadrupole pairing interaction. The residual interaction of the newly defined quasiparticles is…
Multipoint secant and interpolation methods are effective tools for solving systems of nonlinear equations. They use quasi-Newton updates for approximating the Jacobian matrix. Owing to their ability to more completely utilize the…
With respect to earlier investigations, the theory of multi-component, concentric, copolar, axisymmetric, rigidly rotating polytropes is improved and extended, including subsystems with nonzero density on the boundary and subsystems with…
Machine learning potentials (MLPs) are becoming powerful tools for performing accurate atomistic simulations and crystal structure optimizations. An approach to developing MLPs employs a systematic set of polynomial invariants including…
Current state-of-the-art discrete optimization methods struggle behind when it comes to challenging contrast-enhancing discrete energies (i.e., favoring different labels for neighboring variables). This work suggests a multiscale approach…
An improved numerical solver for the unified solution of compressible and incompressible fluids involving interfaces is proposed. The present method is based on the CIP-CUP (Cubic Interpolated Propagation / Combined, Unified Procedure)…
We are interested in the numerical solution of coupled nonlinear partial differential equations (PDEs) in two and three dimensions. Under certain assumptions on the domain, we take advantage of the Kronecker structure arising in standard…
We present an extension of the pair coupled cluster doubles (p-CCD) method to quasiparticles and apply it to the attractive pairing Hamiltonian. Near the transition point where number symmetry gets spontaneously broken, the proposed…
The Many-Body Expansion (MBE) is a useful tool to simulate condensed phase chemical systems, often avoiding the steep computational cost of usual electronic structure methods. However, it often requires higher than 2-body terms to achieve…
The development and first applications of a new periodic energy decomposition analysis (pEDA) scheme for extended systems based on the Kohn-Sham approach to density functional theory are described. The pEDA decomposes the binding energy…