Related papers: Many-body models for molecular nanomagnets
Facilitated by a rigorous partitioning of a molecular system's orbital basis into two fundamental subspaces - a reference and an expansion space, both with orbitals of unspecified occupancy - we generalize our recently introduced many-body…
We present an ab-initio-based effective interaction model (EIM) for the study of magnetism, thermodynamics, and their interplay in body-centered cubic Fe-Co alloys, with Co content from 0 to 70%. The model includes explicitly both spin and…
We propose a method for modeling the magnetic properties of nanomaterials with different structures. The method is based on the Ising model and the approximation of the random field interaction. It is shown that in this approximation, the…
Developing realistic and precise models of the electronic properties of organic molecular crystals is crucial for understanding the full range of strongly correlated phases that they exhibit. By using \textit{ab initio} model construction…
We apply the ab initio no-core shell model/resonating group method (NCSM/RGM) approach to calculate the cross section of the 7Be(p,gamma)8B radiative capture. This reaction is important for understanding the solar neutrino flux. Starting…
We present a translationally invariant formulation of the no-core shell model approach for few-nucleon systems. We discuss a general method of antisymmetrization of the harmonic-oscillator basis depending on Jacobi coordinates. The use of a…
We present a new approach to the construction of effective interactions suitable for many-body calculations by means of the no-core shell model (NCSM). We consider an effective field theory (EFT) with only nucleon fields directly in the…
We design dipolar quantum many-body Hamiltonians that will facilitate the realization of exotic quantum phases under current experimental conditions achieved for polar molecules. The main idea is to modulate both single-body potential…
Quantum many-body phases offer unique properties and emergent phenomena, making them an active area of research. A promising approach for their experimental realization in model systems is to adiabatically follow the ground state of a…
Understanding the atomic structure of magnetite-carboxylic acid interfaces is crucial for tailoring nanocomposites involving this interface. We present a Monte Carlo (MC)-based method utilizing iron oxidation state exchange to model…
A novel approach to electronic correlations in magnetic crystals which takes into account a dynamical many-body effects is present. In order to to find a frequency dependence of the electron self energy, an effective quantum-impurity…
Molecular nanomagnets are zero-dimensional spin systems, that exhibit quantum mechanical behavior at low temperatures. Exploiting quantum-information theoretic measures, we quantify here the size of linear superpositions that can be…
We present a novel approach to spin manipulation in atomic-scale nanostructures. Our ab initio calculations clearly demonstrate that it is possible to tune magnetic properties of sub-nanometer structures by adjusting the geometry of the…
Electronic properties of quasi-two-dimensional molecular conductors $X$[Pd(dmit)$_2$]$_2$ are studied theoretically. We construct an effective model based on the fragment molecular orbital scheme developed recently, which can describe the…
This paper introduces a new approach for simulating magnetic properties of nanocomposites comprising magnetic particles embedded in a non-magnetic matrix, taking into account the 3D structure of the system in which particles' positions…
We report on a novel ab initio approach for nuclear few- and many-body systems with strangeness. Recently, we developed a relevant no-core shell model technique which we successfully applied in first calculations of lightest $\Lambda$…
The study of nanospintronic devices utilizing coherent transport through molecular scale multiply-connected geometries in the presence of moderate magnetic fields is presented. It is shown how two types of simple devices, spin filters and…
To perform efficient many-body calculations in the framework of the exact diagonalization of the Hamiltonian one needs an appropriately tailored Fock basis built from the single-particle orbitals. The simplest way to compose the basis is to…
Orbital magnetism is a purely quantum phenomenon that reflects intrinsic electronic properties of solids, yet its microscopic description in interacting multiband systems remains incomplete. We develop a general quantum many-body framework…
The strong interaction, i.e., quantum chromodynamics at the low energy nuclear regime, is notoriously known to be challenging for predictive modeling. Here, we use the simplest possible nuclear effective field theory (EFT), and show that in…