Related papers: mqdtfit: A collection of Python functions for empi…
The self consistent version of the density functional theory (DFT) is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems such as atoms, molecules and clusters. The exact functional…
In this work, we propose a framework in the form of a Python package, specifically designed for the analysis of Quantum Machine Learning models. This framework is based on the PennyLane simulator and facilitates the evaluation and training…
The physical parameters governing the dynamics of a light emitting quantum system can be estimated from the photon counting signal. The information available in the full detection record can be analysed by means of the distribution of…
We present a new Python package that uses the established notion of geometric quantum complexity to numerically compute the difficulty associated with preparing a given unitary transformation on a quantum computer. The numerical procedure…
Rydberg atoms provide a powerful platform for exploring strongly interacting quantum systems, both in free space and in structured electromagnetic environments, with growing applications in quantum technology. Accurately modeling their…
This dissertation explores the topics of parameter estimation and model reduction in the context of quantum filtering. Chapters 2 and 3 provide a review of classical and quantum probability theory, stochastic calculus and filtering. Chapter…
The nuclear time-dependent density functional theory (TDDFT) is a tool of choice for describing various dynamical phenomena in atomic nuclei. In a recent study, we reported an extension of the framework - the multiconfigurational TDDFT…
Chemical accuracy serves as an important metric for assessing the effectiveness of the numerical method in Kohn--Sham density functional theory. It is found that to achieve chemical accuracy, not only the Kohn--Sham wavefunctions but also…
The manipulation of the quantum states of light in linear optical systems has multiple applications in quantum optics and quantum computation. The package QOptCraft gives a collection of methods to solve some of the most usual problems when…
The quadratic phase Fourier transform (QPFT) is a generalization of several well-known integral transforms, including the linear canonical transform (LCT), fractional Fourier transform (FrFT), and Fourier transform (FT). This paper…
Nuclear density functional theory (DFT) is one of the main theoretical tools used to study the properties of heavy and superheavy elements, or to describe the structure of nuclei far from stability. While on-going efforts seek to better…
Quantum defect embedding theory (QDET) is a many-body embedding method designed to describe condensed systems with correlated electrons localized within a given region of space, for example spin defects in semiconductors and insulators.…
We extend the phase field crystal (PFC) framework to quantitative modeling of polycrystalline graphene. PFC modeling is a powerful multiscale method for finding the ground state configurations of large realistic samples that can be further…
We present a multiscale quantum-defect theory (QDT) for two identical atoms in a symmetric harmonic trap that combines the quantum-defect theory for the van der Waals interaction [B. Gao, Phys. Rev. A \textbf{64}, 010701(R) (2001)] at short…
Superconducting quantum circuits are a promising hardware platform for realizing a fault-tolerant quantum computer. Accelerating progress in this field of research demands general approaches and computational tools to analyze and design…
Geometric model fitting is a challenging but fundamental computer vision problem. Recently, quantum optimization has been shown to enhance robust fitting for the case of a single model, while leaving the question of multi-model fitting…
Estimation of physical parameters encoded in a Hamiltonian is a central task in quantum sensing and learning. While the ultimate precision limit for estimating a single parameter coupled to a single generator is well established, the…
We extend the powerful formalism of multichannel quantum defect theory combined with a frame transformation to ultracold atom-molecule collisions in magnetic fields. By solving the coupled-channel equations with hyperfine and Zeeman…
Quantum chromodynamics (QCD) describes the structure of hadrons such as the proton at a fundamental level. The precision of calculations in QCD limits the precision of the values of many physical parameters extracted from collider data. For…
Easy and effective usage of computational resources is crucial for scientific calculations. Following our recent work of machine-learning (ML) assisted scheduling optimization [Ref: J. Comput. Chem. 2023, 44, 1174], we further propose 1)…