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Atomically thin two-dimensional (2D) materials are ideal hosts of quantum defects as they offer easier control, manipulation and read-out of defect states compared to bulk systems. Here we introduce the Quantum Point Defect (QPOD) database…
Quantum Fisher information matrix (QFIM) is a core concept in theoretical quantum metrology due to the significant importance of quantum Cram\'{e}r-Rao bound in quantum parameter estimation. However, studies in recent years have revealed…
Kwant is a Python package for numerical quantum transport calculations. It aims to be an user-friendly, universal, and high-performance toolbox for the simulation of physical systems of any dimensionality and geometry that can be described…
An overview of the Conquest linear scaling density functional theory (DFT) code is given, focussing particularly on the scaling behaviour on modern high- performance computing (HPC) platforms. We demonstrate that essentially perfect linear…
First principles calculations based on density functional theory are having an incerasing impact on our understanding of molecule-surface interactions. For example, calculations of the multi-dimensional potential energy surface have…
Statistical estimation of the prediction uncertainty of physical models is typically hindered by the inadequacy of these models due to various approximations they are built upon. The prediction errors due to model inadequacy can be handled…
A method to calculate reactions in quantum mechanics is outlined. It is advantageous, in particular, in problems with many open channels of various nature i.e. when energy is not low. In the method there is no need to specify reaction…
This paper gives a summary of basic concepts of density-functional theory (DFT) and its use in state-of-the-art computations of complex processes in condensed matter physics and materials science. In particular we discuss how microscopic…
We present a comprehensive study of the destruction of quantum multifractality in the presence of perturbations. We study diverse representative models displaying multifractality, including a pseudointegrable system, the Anderson model and…
We present the Python Tree Tensor Network package (pyTTN) for the evaluation of dynamical properties of closed and open quantum systems that makes use of Tree Tensor Network (TTN), or equivalently the multi-layer multiconfiguration…
A method is presented that allows exact calculations of fragment multiplicity distributions for a canonical ensemble of non-interacting clusters. Fragmentation properties are shown to depend on only a few parameters. Fragments are shown to…
Quantum computing is concerned with computer technology based on the principles of quantum mechanics, with operations performed at the quantum level. Quantum computational models make it possible to analyze the resources required for…
We show that scattering amplitudes between initial wave packet states and certain coherent final states can be computed in a systematic weak coupling expansion about classical solutions satisfying initial value conditions. The initial value…
Point defects are of interest for many applications, from quantum sensing to modifying bulk properties of materials. Because of their localized orbitals, the electronic states are often strongly correlated, which has led to a proliferation…
Model checking has been successfully applied to verification of computer hardware and software, communication systems and even biological systems. In this paper, we further push the boundary of its applications and show that it can be…
An electron density functional approach for the calculation of the nuclear multipole moments is presented. The electronic matrix elements entering the experimentally observed hyperfine electron-nucleus interaction constants in atoms are…
Koopmans spectral functionals are a powerful extension of Kohn-Sham density-functional theory (DFT) that enable the prediction of spectral properties with state-of-the-art accuracy. The success of these functionals relies on capturing the…
Quantum computing provides computational advantages in various domains. To benefit from these advantages complex hybrid quantum applications must be built, which comprise both quantum and classical programs. Engineering these applications…
We perform a calculation of quantum electrodynamics effects in excited states with $l>1$ of arbitrary two-body systems up to $\alpha^6\,\mu$ order. The obtained results are valid for hadronic atoms, as long as the strong interaction effects…
Fanpy is a free and open-source Python library for developing and testing multideterminant wavefunctions and related ab initio methods in electronic structure theory. The main use of Fanpy is to quickly prototype new methods by making it…