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The one body density matrix, momentum distribution, natural orbits and quasi hole states of 16O and 40Ca are analyzed in the framework of the correlated basis function theory using state dependent correlations with central and tensor…
Violent astrophysical events, including core-collapse supernovae and binary neutron star mergers, can result in rotating neutron stars with diverse degrees of differential rotation. Oscillation modes of these neutron stars could be excited…
Optically-active solid-state systems such as self-assembled quantum dots, rare-earth ions, and color centers in diamond and SiC are promising candidates for quantum network, computing, and sensing applications. Although the nuclei in these…
We analyse a nonadiabatic self-consistent field method by means of an exactly-solvable model. The method is based on nuclear and electronic orbitals that are functions of the cartesian coordinates in the laboratory-fixed frame. The kinetic…
Energy Density Functionals are of major interest for the study of the atomic nucleus as, coupled with mean-field and beyond N-body approaches, they are applicable to the whole nuclear chart, including superheavy elements. On the one hand,…
Machine learning (ML) outperforms traditional approaches in many molecular design tasks. ML models usually predict molecular properties from a 2D chemical graph or a single 3D structure, but neither of these representations accounts for the…
We propose a novel quantum sensing protocol that leverages the dynamical response of physical observables to quenches in quantum systems. Specifically, we use the nitrogen-vacancy (NV) color center in diamond to realize both scalar and…
Modern machine learning (ML) models of chemical and materials systems with billions of parameters require vast training datasets and considerable computational efforts. Lightweight kernel or decision tree based methods, however, can be…
The determination of the most stable structures of metal clusters supported at solid surfaces by computer simulations represents a formidable challenge due to the complexity of the potential-energy surface. Here we combine a…
Global entanglement in quantum many-body systems is inherently nonlocal, raising the question of whether it can be inferred from local observations. We investigate this problem in monitored quantum circuits, where projective measurements…
Orbital entropies, pair entropies, and mutual information have become popular tools for analysis of strongly correlated wave functions. They can quantitatively measure how strongly an orbital (e.g. from the DMRG active space) participates…
At the limit of an infinite confinement strength $\omega$, the ground state of a system that comprises two fermions or bosons in a harmonic confinement interacting through the Fermi--Huang pseudopotential remains strongly correlated. A…
We present a new application of the Generator Coordinate Method (GCM) as an electronic structure method for strong electron correlation in molecular systems. We identify spin fluctuations as an important generator coordinate responsible for…
Learning the structure--dynamics correlation in disordered systems is a long-standing problem. Here, we use unsupervised machine learning employing graph neural networks (GNN) to investigate the local structures in disordered systems. We…
A molecule's geometry, also known as conformation, is one of a molecule's most important properties, determining the reactions it participates in, the bonds it forms, and the interactions it has with other molecules. Conventional…
We recently derived a spin-mapping approach for treating the nonadiabatic dynamics of a two-level system in a classical environment [J. Chem. Phys. 151, 044119 (2019)] based on the well-known quantum equivalence between a two-level system…
Multi-configurational approaches yield universal wave function parameterizations that can qualitatively well describe electronic structures along reaction pathways. For quantitative results, multi-reference perturbation theory is required…
The natural orbitals and natural occupation numbers of various N = Z, sp and sd shell nuclei are calculated by applying a correlated one-body density matrix. The correlated density matrix has been evaluated by considering central…
Surface-adsorbed rare-earth nanostructures are ideal platforms to investigate the interplay between intra-atomic interactions and multi-orbital spin configurations. However, addressing these properties has posed severe experimental and…
The magnetic fields generated by spins and currents provide a unique window into the physics of correlated-electron materials and devices. Proposed only a decade ago, magnetometry based on the electron spin of nitrogen-vacancy (NV) defects…