Related papers: Data-driven Refinement of Electronic Energies from…
The reconstruction of electrical current densities from magnetic field measurements is an important technique with applications in materials science, circuit design, quality control, plasma physics, and biology. Analytic reconstruction…
Calorimeters operating in high-radiation environments are susceptible to damage, leading to increased noise that can significantly degrade energy resolution. A common way to mitigate noise is to apply a higher energy threshold on the cells,…
Extracting automatically the complex set of features composing real high-dimensional data is crucial for achieving high performance in machine--learning tasks. Restricted Boltzmann Machines (RBM) are empirically known to be efficient for…
We present \textsc{dm-PhiSNet}, a physically constrained \textsc{PhiSNet}-based equivariant model that predicts one-electron reduced density matrices (1-RDMs) directly from molecular geometries in an atomic-orbital (AO) basis for…
Molecular structure is often considered as emerging from the decoherence effect of the environment. Electrons are part of the environment of the nuclei in a molecule. In this work, their contribution to the classical-like geometrical…
The study of entanglement in strongly correlated electron systems typically requires knowledge of the reduced density matrix. Here, we apply the parquet dynamical vertex approximation to study the two-site reduced density matrix at varying…
We analyze a model problem representing a multi-electronic molecule sitting on a metal surface. Working with a reduced configuration interaction Hamiltonian, we show that one can extract very accurate ground state wavefunctions as compared…
The density matrix renormalization group (DMRG) method allows an efficient computation of the properties of interacting 1D quantum systems. Two-dimensional (2D) systems, capable of displaying much richer quantum behavior, generally lie…
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…
The variational determination of the two-particle density matrix is an interesting, but not yet fully explored technique that allows to obtain ground-state properties of a quantum many-body system without reference to an $N$-particle wave…
Many scientific phenomena are modeled by Partial Differential Equations (PDEs). The development of data gathering tools along with the advances in machine learning (ML) techniques have raised opportunities for data-driven identification of…
Choosing optimal representation methods of atomic and electronic structures is essential when machine learning properties of materials. We address the problem of representing quantum states of electrons in a solid for the purpose of machine…
Dry Electric Discharge Machining (EDM) is an environment-friendly modification of the conventional EDM process, which is obtained by replacing the liquid dielectric by a gaseous medium. In this study, multi-objective optimization of dry EDM…
We study a class of exactly solvable models for strongly correlated electrons, defined on a set of N cells, and with infinite on-site repulsion on part of the sites of each cell. For 2N or more electrons the exact ground state is known. We…
Density functional theory (DFT), one of the most widely utilized methods available to computational chemistry, fails to describe systems with statically correlated electrons. To address this shortcoming, in previous work we transformed DFT…
We compute the electronic structure of two-dimensional (2D) materials decorated with self-assembled organic monolayers using density functional theory. We find that 2D materials are strongly impacted by near-field electrostatic effects…
We propose an approximate reconstruction of random heterogeneous microstructures using the two-exponent power-law (TEPL). This rule originates from the entropic descriptor (ED) that is a multi-scale measure of spatial inhomogeneity for a…
Two-dimensional materials (2DMs) are a promising alternative to complement and upgrade high-frequency electronics. However, in order to boost their adoption, the availability of numerical tools and physically-based models able to support…
The physical properties of a quantum many-body system can, in principle, be determined by diagonalizing the respective Hamiltonian, but the dimensions of its matrix representation scale exponentially with the number of degrees of freedom.…
Density functional theory is the standard theory for computing the electronic structure of materials, which is based on a functional that maps the electron density to the energy. However, a rigorous form of the functional is not known and…