Related papers: mqdtfit: A collection of Python functions for empi…
Predictions of nuclear properties far from measured data are inherently imprecise because of uncertainties in our knowledge of nuclear forces and in our treatment of quantum many-body effects in strongly-interacting systems. While the model…
Over the past years, the interpretation of measurements in the context of effective field theories has attracted much attention in the field of particle physics. We present a tool for interpreting sets of measurements in such models using a…
Realisation of experiments even on small and medium-scale quantum computers requires an optimisation of several parameters to achieve high-fidelity operations. As the size of the quantum register increases, the characterisation of quantum…
Quantum channel, as the information transmitter, is an indispensable tool in quantum information theory. In this paper, we study a class of special quantum channels named the mixed-permutation channels. The properties of these channels are…
We introduce two kinds of quantum algorithms to explore microcanonical and canonical properties of many-body systems. The first one is a hybrid quantum algorithm that, given an efficiently preparable state, computes expectation values in a…
Over the past decade we have developed Koopmans functionals, a computationally efficient approach for predicting spectral properties with an orbital-density-dependent functional framework. These functionals impose a generalized piecewise…
Density Functional Theory (DFT) is widely used for atomistic simulations. However, its reach stays limited due to several limitations such as lack of accurate exchange-correlation functional, requirement of costly O(N 3) diagonalization…
Materials engineering using atomistic modeling is an essential tool for the development of qubits and quantum sensors. Traditional density-functional theory (DFT) does however not adequately capture the complete physics involved, including…
An extension of the xFitter open-source program for QCD analyses is presented, allowing for a polynomial parameterization of the dependence of physical observables on theoretical parameters. This extension enables simultaneous determination…
A density functional theory (DFT) framework is presented that links functional derivatives of free-energy functionals to non-linear static density response functions in quantum many-body systems. Within this framework, explicit expressions…
Density-potential functional theory (DPFT) is an alternative formulation of orbital-free density functional theory that may be suitable for modeling the electronic structure of large systems. To date, DPFT has been applied mainly to quantum…
A neural network is used to train, predict, and evaluate a model to calculate the energies of 3-dimensional systems composed of Ti and O atoms. Python classes are implemented to quantify atomic interactions through symmetry functions and to…
Simultaneous estimation of multiple parameters in quantum metrological models is complicated by factors relating to the (i) existence of a single probe state allowing for optimal sensitivity for all parameters of interest, (ii) existence of…
Using the recent ability of quantum computers to initialize quantum states rapidly with high fidelity, we use a function operating on a discrete set to create a simple class of quantum channels. Fixed points and periodic orbits, that are…
In the framework of quantum thermodynamics, we propose a method to quantitatively describe thermodynamic quantities for out-of-equilibrium interacting many-body systems. The method is articulated in various approximation protocols which…
We present an open source Python 3 library aimed at practitioners of molecular simulation, especially Monte Carlo simulation. The aims of the library are to facilitate the generation of simulation data for a wide range of problems; and to…
In spite of numerous scientific and practical applications, there is still no comprehensive theoretical description of the nuclear fission process based solely on protons, neutrons and their interactions. The most advanced simulations of…
Determining the interaction strength between proteins and small molecules is key to analyzing their biological function. Quantum-mechanical calculations such as \emph{Density Functional Theory} (DFT) give accurate and theoretically…
The calculation of electron-phonon (e-ph) coupling from first principles is a topic of great interest in materials science, offering a robust, non-empirical framework to understand and predict a wide range of physical phenomena. While…
A quantum theory of multiphase estimation is crucial for quantum-enhanced sensing and imaging and may link quantum metrology to more complex quantum computation and communication protocols. In this letter we tackle one of the key…