Related papers: Exact Factorization Adventures: A Promising Approa…
A robust algorithm for non-negative matrix factorization (NMF) is presented in this paper with the purpose of dealing with large-scale data, where the separability assumption is satisfied. In particular, we modify the Linear Programming…
Kohn-Sham density functional theory (DFT) is the workhorse of quantum chemistry, offering an attractive balance between accuracy and computational cost. Although exact in principle, DFT in practice relies on an approximation to the unknown…
We analyze approximate transformations of pure entangled quantum states by local operations and classical communication, finding explicit conversion strategies which optimize the fidelity of transformation. These results allow us to…
We present the implementation of an electronic-structure approach dedicated to ionization dynamics of molecules interacting with x-ray free-electron laser (XFEL) pulses. In our scheme, molecular orbitals for molecular core-hole states are…
We systematically investigate the underlying relations among different levels of approximation for simulating electronic de-excitations, with a focus on modeling X-ray emission spectroscopy (XES). Using Fermi's golden rule and explicit…
\begin{description} \item[Background] Fusion reactions play an important role in nucleosynthesis and in applications to society. Yet they remain challenging to model. \item[Purpose] In this work, we investigate the features of the…
The interaction between two $\Xi$-type three-level atoms and a single-mode cavity field in the intensity dependent coupling regime has been studied. Exact analytical solution of the wave function for the considered atoms-field system has…
An efficient parallelization approach to simulate optical properties of ensembles of quantum emitters in realistic electromagnetic environments is considered. It relies on balancing computing load of utilized processors and is built into…
Using an end-to-end differentiable implementation of the Kohn-Sham self-consistent field equations, we obtain an accurate neural network-based exchange and correlation (XC) functional of the electronic density. The functional is optimized…
Direct solvers are a common method for solving finite difference frequency domain (FDFD) systems that arise in numerical solutions of Maxwell's equations. In a direct solver, one factorizes the system matrix. Since the system matrix is…
Monte Carlo simulations of systems with a complex action are known to be extremely difficult. A new approach to this problem based on a factorization property of distribution functions of observables has been proposed recently. The method…
Completely positive factorization (CPF) is a critical task with applications in many fields. This paper proposes a novel method for the CPF. Based on the idea of exterior point iteration, an optimization model is given, which aims to…
We tailor the quantum statistics of a bosonic field to deterministically drive a quantum system into a target state. Experimentally accessible states of the field achieve good control of multi-level or -qubit systems, notably also at…
We discuss physical properties of strongly correlated electron states for a linear chain obtained with the help of the recently proposed new method combining the exact diagonalization in the Fock space with an ab initio readjustment of the…
Rutherford backscattering and particle induced x-ray emission have been utilized to precisely characterize targets used in nuclear fission experiments. The method allows for a fast and non destructive determination of target thickness,…
Accurate exchange-correlation (XC) potentials for 3-dimensional systems -- via solution of the \emph{inverse} density functional theory (DFT) problem -- are now available to test the quality of DFT approximations. Herein, the \emph{exact}…
Simulating complex physical systems is crucial for understanding and predicting phenomena across diverse fields, such as fluid dynamics and heat transfer, as well as plasma physics and structural mechanics. Traditional approaches rely on…
Non-negative Matrix Factorization (NMF) methods offer an appealing unsupervised learning method for real-time analysis of streaming spectral data in time-sensitive data collection, such as $\textit{in situ}$ characterization of materials.…
Electronic coherences are key to understanding and controlling photo-induced molecular transformations. We identify a crucial quantum-mechanical feature of electron-nuclear correlation, the projected nuclear quantum momenta, essential to…
Atomic nuclei can exhibit shape coexistence and multi-reference physics that enters in their ground states, and to accurately capture the ensuing correlations and entanglement is challenging. We address this problem by applying…