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The transmission electron microscope (TEM) has become an essential tool for innovation in nanoscience, material science, and biology. Despite these instruments being widely used across both industry and academia, academics may hesitate to…
Understanding complex chemical systems -- such as biomolecules, catalysts, and novel materials -- is a central goal of quantum simulations. Near-term strategies hinge on the use of variational quantum eigensolver (VQE) algorithms combined…
Isomerization, i.e. the rearrangement between distinct molecular configurations, is a fundamental process in chemistry. Here we demonstrate that two-dimensional Coulomb crystals can emulate molecular isomerization and be used to…
We present a tensor-network approach for the strong-coupling expansion of two-dimensional QCD with staggered quarks at non-zero chemical potential. After expanding the Boltzmann factor in the gauge and fermion actions, all gauge fields can…
We propose a model intended to qualitatively capture the electron-electron interaction physics of two-dimensional electron gases formed near transition-metal oxide heterojunctions containing $t_{2g}$ electrons with a density much smaller…
A software library is presented for the polynomial expansion method (PEM) of the density of states (DOS) developed by two of the authors (N.F. and Y. M.). The library provides all necessary functions for the use of the PEM and its truncated…
Path-integral techniques are a powerful tool used in open quantum systems to provide an exact solution for the non-Markovian dynamics. However, the exponential scaling of the tensor size with quantum memory length of these techniques limits…
Tensor networks and quantum computation are two of the most powerful tools for the simulation of quantum many-body systems. Rather than viewing them as competing approaches, here we consider how these two methods can work in tandem. We…
Tensor contraction operations in computational chemistry consume significant fractions of computing time on large-scale computing platforms. The widespread use of tensor contractions between large multi-dimensional tensors in describing…
Electromagnetic forming and perforations (EMFP) are complex and innovative high strain rate processes that involve electromagnetic-mechanical interactions for simultaneous metal forming and perforations. Instead of spending costly resources…
We consider rank-one non-symmetric tensor estimation and derive simple formulas for the mutual information. We start by the order 2 problem, namely matrix factorization. We treat it completely in a simpler fashion than previous proofs using…
A novel embedded atom method (EAM) potential for the Xi-phases of Al-Pd-Mn has been determined with the force-matching method. Different combinations of analytic functions were tested for the pair and transfer part. The best results are…
The implementation of finite element methods (FEMs) for nonlocal models with a finite range of interaction poses challenges not faced in the partial differential equations (PDEs) setting. For example, one has to deal with weak forms…
This letter aims at resolving the issues raised in the recent short communication [1] and answered by [2] by proposing a systematic approximation scheme based on non-mapped shape functions, which both allows to fully exploit the unique…
One of the primary challenges in quantum chemistry is the accurate modeling of strong electron correlation. While multireference methods effectively capture such correlation, their steep scaling with system size prohibits their application…
We explore the class of exponential integrators known as exponential time differencing (ETD) method in this letter to design low complexity nonlinear Fourier transform (NFT) algorithms that compute discrete approximations of the scattering…
We report on a multiband microscopic theory of many-exciton complexes in self-assembled quantum dots. The single particle states are obtained by three methods: single-band effective-mass approximation, the multiband $k\cdot p$ method, and…
In this paper, we present a discussion on the algorithms design of Electrical Impedance Tomography (EIT) for biomedical applications. Based on the Maxwell differential equations and the derived the finite element(FE) linear equations, we…
The Kubo formula is a cornerstone in our understanding of near-equilibrium transport phenomena. While conceptually elegant, the application of Kubo's linear-response theory to interesting problems is hindered by the need for algorithms that…
With a super-high-efficient numerical algorithm, we are able to self-consistently calculate the Green's function in the renormalized-ring-diagram approximation for a two-dimensional electron system with long-range Coulomb interactions. The…