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The free energy and other thermodynamic properties of hexagonal-close-packed iron are calculated by direct {\em ab initio} methods over a wide range of pressures and temperatures relevant to the Earth's core. The {\em ab initio}…
The structure and function of biological molecules are strongly influenced by the water and dissolved ions that surround them. This aqueous solution (solvent) exerts significant electrostatic forces in response to the biomolecule's…
We present an adaptive Chebyshev-based Boundary Integral Equation (CBIE) solver for electromagnetic scattering from smooth perfect electric conductor (PEC) objects. The proposed approach eliminates manual parameter tuning by introducing (i)…
A new method for calculation of band structure has been proposed based on the Green's function theory and local sampling. Potential energy in the Hamiltonian of Schrodinger's equation is approximated with a series of sampled Dirac delta…
The boundary Green's function (bGF) approach has been established as a powerful theoretical technique for computing the transport properties of tunnel-coupled hybrid nanowire devices. Such nanowires may exhibit topologically nontrivial…
This paper develops a finite-difference analogue of the boundary integral/element method for the numerical solution of two-dimensional exterior scattering from scatterers of arbitrary shapes. The discrete fundamental solution, known as the…
Defects which appear in heterostructure junctions involving topological insulators are sources of gapless modes governing the low energy properties of the systems, as recently elucidated by Teo and Kane [Physical Review B82, 115120 (2010)].…
We apply the generalized method of separation of variables (GMSV) to solve boundary value problems for the Laplace operator in three-dimensional domains with disconnected spherical boundaries (i.e., an arbitrary configuration of…
We present calculations of the absorption spectrum of semiconductors and insulators comparing various approaches: (i) the two-particle Bethe-Salpeter equation of Many-Body Perturbation Theory; (ii) time-dependent density-functional theory…
Surface Integral Equation (SIE) methods routinely require the integration of the singular Green's function or its gradient over Basis Functions (BF) and Testing Functions (TF). Many techniques have been described in the literature for the…
In this paper, we propose a novel approach to obtaining a reliable and simple mathematical model of a dielectrophoretic force for model-based feedback micromanipulation. Any such model is expected to sufficiently accurately relate the…
The mixed spectral element method (MSEM) is applied to solve the waveguide problem with Bloch periodic boundary condition (BPBC). Based on the BPBC for the original Helmholtz equation and the periodic boundary condition (PBC) for the…
We calculate the Bose and Dirac field propagators in a four-dimensional Euclidean space under a magnetic external field by using a hybrid version of the Ritus and Schwinger methods. We get both propagators explicitly in the coordinate and…
In this paper, a fast multipole method (FMM) is proposed to compute long-range interactions of wave sources embedded in 3-D layered media. The layered media Green's function for the Helmholtz equation, which satisfies the transmission…
We introduce a novel particle-in-Fourier (PIF) scheme that extends its applicability to non-periodic boundary conditions. Our method handles free space boundary conditions by replacing the Fourier Laplacian operator in PIF with a mollified…
The boundary value of the resolvent of a generic periodic tight-binding Hamiltonian with matrix symbols is shown to satisfy a limit absorption principle which is continuous in energy in dimensions $d=3$, and in dimension $d=2$ away from…
We present a data-driven approach to mathematically model physical systems whose governing partial differential equations are unknown, by learning their associated Green's function. The subject systems are observed by collecting…
A formulation of the boundary integral method for solving partial differential equations has been developed whereby the usual weakly singular integral and the Cauchy principal value integral can be removed analytically. The broad…
Solving the electroencephalography (EEG) forward problem is a fundamental step in a wide range of applications including biomedical imaging techniques based on inverse source localization. State-of-the-art electromagnetic solvers resort to…
We study the spectrum of the integrable open XXX Heisenberg spin chain subject to non-diagonal boundary magnetic fields. The spectral problem for this model can be formulated in terms of functional equations obtained by separation of…