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The spectral decomposition of a symmetric, second-order tensor is widely adopted in many fields of Computational Mechanics. As an example, in elasto-plasticity under large strain and rotations, given the Cauchy deformation tensor, it is a…
A procedure to obtain single-electron wavefunctions within the tight-binding formalism is proposed. It is based on linear combinations of Slater-type orbitals whose screening coefficients are extracted from the optical matrix elements of…
In this work we propose an efficient and accurate multi-scale optical simulation algorithm by applying a numerical version of slowly varying envelope approximation in FEM. Specifically, we employ the fast iterative method to quickly compute…
In this paper, we study the Schr\"{o}dinger equation in the semiclassical regime and with multiscale potential function. We develop the so-called constraint energy minimization generalized multiscale finite element method (CEM-GMsFEM), in…
The atomic cluster expansion (ACE) (Drautz, 2019) yields a highly efficient and intepretable parameterisation of symmetric polynomials that has achieved great success in modelling properties of many-particle systems. In the present work we…
A separable $x-y$ model is solved for a specialized vector potential (no magnetic and weak electric fields) penetrating slowly\textbf{,} adiabatically into and across a rectangular box to which an electron is confined. The time-dependent…
We generalize the known solution of the Schr\"odinger equation, describing a particle confined to a triangular area, for a triangular graphene quantum dot with armchair-type boundaries. The quantization conditions, wave functions, and the…
The dimensionality of an electronic quantum system is decisive for its properties. In 1D electrons form a Luttinger liquid and in 2D they exhibit the quantum Hall effect. However, very little is known about the behavior of electrons in…
A new computational method is presented for study suspensions of charged soft particles undergoing fluctuating hydrodynamic and electrostatic interactions. The proposed model is appropriate for polymers, proteins and porous particles…
The deformation of an elastic micro-capsule in an infinite shear flow is studied numerically using a spectral method. The shape of the capsule and the hydrodynamic flow field are expanded into smooth basis functions. Analytic expressions…
We develop a method in which the electronic densities of small fragments determined by Kohn-Sham density functional theory (DFT) are embedded using stochastic DFT to form the exact density of the full system. The new method preserves the…
We present an alternative one-electron equation for resolving many-electron problem to one-electron approximation and including the exchange and correlation effects in an analytical way, thereby fulfilling the requirements for ab initio…
In this paper we solve the one-particle Schr\"{o}dinger equation in a magnetic field whose flux lines exhibit mutual linking. To make this problem analytically tractable, we consider a high-symmetry situation where the particle moves in a…
We present a flexible method that can calculate Bloch modes, complex band structures, and impedances of two-dimensional photonic crystals from scattering data produced by widely available numerical tools. The method generalizes previous…
We report the computational discovery of complex, topologically charged, and spectrally stable states in three-dimensional multi-component nonlinear wave systems of nonlinear Schr{\"o}dinger type. While our computations relate to…
We present a finite difference method to solve a new type of nonlocal hydrodynamic equations that arise in the theory of spatially inhomogeneous Bloch oscillations in semiconductor superlattices. The hydrodynamic equations describe the…
The goal of this work is to revisit the eigenfunction-expansion-based perturbation theory for the defocusing nonlinear Schr\"odinger equation a nonzero background, and develop it to correctly predict the slow-time evolution of the dark…
In this paper, we study the time-independent Schr\"odinger equation within the formalism of position dependent effective mass. For a generalized decomposition of the non-central effective potential, the deformed Schr\"odinger equation can…
In this work, we extend the x-ray constrained wavefunction fitting approach, a key method in quantum crystallography for charge density reconstruction, to incorporate experimental observables beyond x-ray diffraction. Unlike traditional…
Stationary-state Schr{\"o}dinger-Pauli theory is a description of electrons with a spin moment in an external electromagnetic field. For 2-electron systems as described by the Schr{\"o}dinger-Pauli theory Hamiltonian with a symmetrical…