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A multiscale model based on the coupling of the multiconfigurational self-consistent field (MCSCF) method and the classical atomistic polarizable Fluctuating Charges (FQ) force field is presented. The resulting MCSCF/FQ approach is…
A quantum-field approach to studying the Bose systems at finite temperatures and in states with spontaneously broken symmetry, in particular in a superfluid state, is proposed. A generalized model of a self-consistent field (SCF) for…
Variational methods are highly valuable computational tools for solving high-dimensional quantum systems. In this paper, we explore the effectiveness of three variational methods: the density matrix renormalization group (DMRG), Boltzmann…
Non-equilibrium effects play a vital role in high-speed and rarefied gas flows and the accurate simulation of these flow regimes are far beyond the capability of near-local-equilibrium Navier-Stokes-Fourier equations. Eu proposed…
The main problem in theoretical analysis of structures with strong confinement is the fact that standard mathematical tools: differential equations and Fourier's transformations are no longer applicable. In this paper we have demonstrated…
An effective coherent state path integral for super-symmetric pair condensates is investigated with specification on the nontrivial coset integration measure. The nontrivial coset integration measure, determined by the square root of the…
We develop an $e_g$ orbital, $t$-$J$-like model of a single charge doped into a two-dimensional plane with ferromagnetic spin order and alternating orbital order, and present its solution by Green's functions in the variational…
Potential flow has many applications, including the modelling of unsteady flows in aerodynamics. For these models to work efficiently, it is best to avoid Biot-Savart interactions. This work presents a grid-based treatment of potential…
The generator coordinate method (GCM) casts the wavefunction as an integral over a weighted set of non-orthogonal single determinantal states. In principle this representation can be used like the configuration interaction (CI) or shell…
We examine the effective interaction of nonrelativistic fermions with an external vector field in superfluid systems. In contrast to the complicated vertex equation, usually used in this case, we apply the approach which does not employ an…
We begin by addressing the time-domain full-waveform inversion using the adjoint method. Next, we derive the scaled boundary semi-weak form of the scalar wave equation in heterogeneous media through the Galerkin method. Unlike conventional…
A new computationally efficient method has been introduced to treat self-gravity in mesh based hydrodynamical simulations. It is applied simply by slightly modifying the Poisson equation into an inhomogeneous wave equation. This roughly…
The term `Convected Scheme' (CS) refers to a family of algorithms, most usually applied to the solution of Boltzmann's equation, which uses a method of characteristics in an integral form to project an initial cell forward to a group of…
An integral equation method is presented for the 1D steady-state Poisson-Nernst-Planck equations modeling ion transport through membrane channels. The differential equations are recast as integral equations using Green's 3rd identity…
In this paper, we develop a numerical multiscale method to solve elliptic boundary value problems with heterogeneous diffusion coefficients and with singular source terms. When the diffusion coefficient is heterogeneous, this adds to the…
We present an embedding scheme for periodic systems that facilitates the treatment of the physically important part (here the unit cell) with advanced electronic-structure methods, that are computationally too expensive for periodic…
We apply the quasiparticle self-consistent GW method (QSGW) to slab models of ionic materials, LiF, KF, NaCl, MgO, and CaO, under electric field. Then we obtain the optical dielectric constants E(Slab) from the differences of the slopes of…
A numerical method is developed for calculating the real time Green's functions of very large sparse Hamiltonian matrices, which exploits the numerical solution of the inhomogeneous time-dependent Schroedinger equation. The method has a…
In this paper, we develop an EXCMG method to solve the three-dimensional Poisson equation on rectangular domains by using the compact finite difference (FD) method with unequal meshsizes in different coordinate directions. The resulting…
The main results are: 1. A manifestly covariant technique for the calculation of De Witt coefficients is elaborated; 2. The coefficients $a_3$ and $a_4$ are calculated; 3. Covariant methods for the study of the nonlocal structure of the…