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This paper aims at introducing the formal foundations of the application of reduced density-matrix theory and Green's function theory to the analysis of molecular electronic transitions. For this sake, their mechanics, applied to specific…
Quantum spin rings represent fundamental model systems that exhibit distinctive quantum phenomena-such as quantum critical behavior and quasiparticle excitations-arising from their periodic boundary conditions and enhanced quantum…
In recent decades, novel magnetism of $d$- and $f$-electron compounds has been discussed very intensively both in experimental and theoretical research fields of condensed matter physics. It has been recognized that those material groups…
We review recent results on the properties of materials with correlated electrons obtained within the LDA+DMFT approach, a combination of a conventional band structure approach based on the local density approximation (LDA) and the…
\textbf{Background} The reach of \textit{ab initio} theory has greatly increased in recent decades. However, predicting the location of the drip lines remains challenging due to uncertainties in nuclear forces and difficulties in describing…
We introduce a practical hybrid approach that combines orbital-free density functional theory (DFT) with Kohn-Sham DFT for speeding up first-principles molecular dynamics simulations. Equilibrated ionic configurations are generated using…
Electronic-structure functionals that include screening effects, such as Hubbard or Koopmans' functionals, require to describe the response of a system to the fractional addition or removal of an electron from an orbital or a manifold.…
The Global Network of Optical Magnetometers to search for Exotic physics (GNOME) is a network of geographically separated, time-synchronized, optically pumped atomic magnetometers that is being used to search for correlated transient…
The influence of correlation effects on the orbital moments for transition metals and their alloys is studied by first-principle relativistic Density Functional Theory in combination with the Dynamical Mean-Field Theory. In contrast to the…
The accurate resolution of the chemical properties of strongly correlated systems, such as biradicals, requires the use of electronic structure theories that account for both multi-reference as well as dynamic correlation effects. A variety…
For a quantum system of N identical, harmonically interacting particles in a one-dimensional harmonic trap we calculate for the bosonic and fermionic ground state the corresponding 1-particle reduced density operator $\rho_1$ analytically.…
The mechanism of Kondo screening in strongly correlated molecules with several unpaired electrons on a metal surface is still under debate. Here, we provide a theoretical framework that rationalizes the emergence of Kondo screening…
Technological progress in material synthesis, as well as artificial realization of condensed matter scenarios via ultra-cold atomic gases in optical lattices or epitaxial growth of thin films, is opening the gate to investigate a plethora…
We extend a general-relativistic ideal magneto-hydrodynamical code to include the effects of elasticity. Using this numerical tool we analyse the magneto-elastic oscillations of highly magnetised neutron stars (magnetars). In simulations…
Effectively predicting molecular interactions has the potential to accelerate molecular dynamics by multiple orders of magnitude and thus revolutionize chemical simulations. Graph neural networks (GNNs) have recently shown great successes…
Generating stable molecular conformations is crucial in several drug discovery applications, such as estimating the binding affinity of a molecule to a target. Recently, generative machine learning methods have emerged as a promising, more…
We propose a new concept upon the renormalization group (RG) procedure for an interacting many-electron correlated system in the framework of natural orbitals, and formulate an algorithm for this RG approach. To demonstrate its…
The non-radial oscillations of the neutron stars (NSs) have been suggested as a useful tool to probe the composition of neutron star matter (NSM). With this scope in mind, we consider a large number of equations of states (EOSs) that are…
Nanodiamonds have a wide range of applications including catalysis, sensing, tribology and biomedicine. To leverage nanodiamond design via machine learning, we introduce the new dataset ND5k, consisting of 5,089 diamondoid and nanodiamond…
Geminal wavefunctions, introduced in the late 1950s, have long been recognized for their ability to compactly capture strong electron correlation. Despite their promise, they were historically overshadowed by more computationally efficient…