Related papers: Variational Determination of the Two-Electron Redu…
Super-resolution theory aims to estimate the discrete components lying in a continuous space that constitute a sparse signal with optimal precision. This work investigates the potential of recent super-resolution techniques for spectral…
For a two-dimensional system of coupled oscillators, the spectra of reduced density matrices can be obtained analytically. This provides an example where the features of these quantities, which are of central importance in numerical studies…
We consider density matrices which are sums of projectors on states spanning irreducible representations of the permutation group of L sites (eigenstates of permutational invariant quantum system with L sites) and construct the reduced…
The density-equalizing map, a technique developed for cartogram creation, has been widely applied to data visualization but only for 2D applications. In this work, we propose a novel method called the volumetric density-equalizing reference…
Dual-energy computed tomography (DECT) enables material-specific imaging through acquisitions at two different X-ray energy spectra. Material decomposition from DECT data is an ill-posed inverse problem that is highly sensitive to noise…
We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured by means of a local impurity model using various choices of…
The field of two-dimensional (2D) materials has grown dramatically in the last two decades. 2D materials can be utilized for a variety of next-generation optoelectronic, spintronic, clean energy, and quantum computation applications. These…
We introduce a $Sim(2)$ invariant dimensional regularization of loop integrals. Then we compute the one loop quantum corrections to the photon self energy, electron self energy and vertex in the Electrodynamics sector of the Very Special…
Electron-beam propagation experiments have been used to determine the energy and angle dependence of electron-electron (ee) scattering a two-dimensional electron gas (2DEG) in a very direct manner by a new spectroscopy method. The…
Since double resonance Raman (DRR) spectra are laser-energy dependent, the first-principles calculations of DRR for two-dimensional materials are challenging. Here, the DRR spectrum of monolayer MoTe$_2$ is calculated by home-made program,…
Properties that are necessarily formulated within pure (symmetric) expectation values are difficult to calculate for projector quantum Monte Carlo approaches, but are critical in order to compute many of the important observable properties…
Methods for reconstructing the spectral density of a vibrational environment from experimental data can yield key insights into the impact of the environment on molecular function. Although such experimental methods exist, they generally…
This paper presents a novel extended dynamic programming approach for energy minimization (EDP) to solve the correspondence problem for stereo and motion. A significant speedup is achieved using a recursive minimum search strategy (RMS).…
We present a virtual element method (VEM) for the numerical approximation of the electromagnetics subsystem of the resistive magnetohydrodynamics (MHD) model in two spatial dimensions. The major advantages of the virtual element method…
We present an approach based on density-functional theory for the calculation of fundamental gaps of both finite and periodic two-dimensional (2D) electronic systems. The computational cost of our approach is comparable to that of total…
We introduce a new multilevel domain decomposition method (MDD) for electronic structure calculations within semi-empirical and Density Functional Theory (DFT) frameworks. This method iterates between local fine solvers and global coarse…
High throughput screening of materials for technologically relevant areas, like identification of better catalysts, electronic materials, ceramics for high temperature applications and drug discovery, is an emerging topic of research. To…
This work studies the linear approximation of high-dimensional dynamical systems using low-rank dynamic mode decomposition (DMD). Searching this approximation in a data-driven approach is formalised as attempting to solve a low-rank…
The random feature method (RFM) has demonstrated great potential in bridging traditional numerical methods and machine learning techniques for solving partial differential equations (PDEs). It retains the advantages of mesh-free approaches…
Recently, it has been shown, that the pair density of the homogeneous electron gas can be parametrized in terms of 2-body wave functions (geminals), which are scattering solutions of an effective 2-body Schr\"odinger equation. For the…