Related papers: Many-body models for molecular nanomagnets
We employ density functional theory within a non-collinear framework to investigate the magnetic properties of the octanuclear molecular rings Cr$_8$ and V$_8$. Our aim is to generalize the evaluation of the effective magnetic interactions…
Accurate representation of the molecular electrostatic potential, which is often expanded in distributed multipole moments, is crucial for an efficient evaluation of intermolecular interactions. Here we introduce a machine learning model…
Few- and many-fermion systems on the verge of stability, and consisting of strongly interacting particles, appear in many areas of physics. The theoretical modeling of such systems is a very difficult problem. In this work we present a…
We incorporate explicit, non-perturbative treatment of spin-orbit coupling into ab initio auxiliary-field quantum Monte Carlo (AFQMC) calculations. The approach allows a general computational framework for molecular and bulk systems in…
Highly sophisticated synthesis methods and experimental techniques allow for precise measurements of magnetic properties of nanoparticles that can be reliably reproduced using theoretical models. Here, we investigate the magnetic properties…
A review of new developments in theoretical and experimental electronic structure investigations of half-metallic ferromagnets (HMF) is presented. Being semiconductors for one spin projection and metals for another ones, these substances…
Altermagnets feature vanishing net magnetization, like antiferromagnets, but exhibit time-reversal symmetry breaking and momentum-dependent spin-split band structures. Motivated by the prevalence of altermagnetic materials with…
The modeling of out-of-equilibrium many-body systems requires to go beyond the low-energy physics and local densities of states. Many-body localization, presence or lack of thermalization and quantum chaos are examples of phenomena in which…
Many exoplanetary systems are multiplanet configurations whose long-term dynamics are governed by N-body gravitational interactions. Consequently, their detection signatures cannot be adequately described by Keplerian orbits. Accurately…
We study many-body localization in a one dimensional optical lattice filled with bosons. The interaction between bosons is assumed to be random, which can be realized for atoms close to a microchip exposed to a spatially fluctuating…
We apply the general principles of effective field theories to the construction of effective interactions suitable for few- and many-body calculations in a no-core shell model framework. We calculate the spectrum of systems with three and…
Quantifying correlation and complexity in quantum many-body states is central to advancing theoretical and computational chemistry, physics, and quantum information science. This work introduces a novel framework, mutual correlation, based…
Effective Field Theory (EFT) provides a powerful framework that exploits a separation of scales in physical systems to perform systematically improvable, model-independent calculations. Particularly interesting are few-body systems with…
We investigate magnetization reversal processes of magnetic nanorings. Using a recently developed efficient cartesian coordinates fast multipole method, magnetization switching phase diagrams are constructed for such structures. We find…
We present an overview of recent results and developments of the no-core shell model (NCSM), an ab initio approach to the nuclear many-body problem for light nuclei. In this approach, we start from realistic two-nucleon or two- plus…
The one dimensional (1D) spin-1/2 Heisenberg-Ising model, a prototype quantum many-body system, has been intensively studied for many years. In this review, after a short introduction on some basic concepts of group theory for the…
Building upon traditional quantum chemistry calculations, we have implemented an {\em ab-initio} method to study the electrical transport in nanocontacts. We illustrate our technique calculating the conductance of C$_{60}$ molecules…
We generate translationally invariant systems exhibiting many-body localization from All-Bands- Flat single particle lattice Hamiltonians dressed with suitable short-range many-body interactions. This phenomenon - dubbed Many-Body Flatband…
The realization of effective Hamiltonians featuring many-body interactions beyond pairwise coupling would enable the quantum simulation of central models underpinning topological physics and quantum computation. We overcome crucial…
Ultra-precision machining of metals, the breaking of nanowires under tensile stress and fracture of nanoscale materials are examples of technologically important processes which are both extremely difficult and costly to investigate…