Related papers: Many-body models for molecular nanomagnets
Electronic states of single-component molecular metals M(tmdt)2 (M = Ni, Au) are studied theoretically. We construct an effective three-band Hubbard model for each material by numerical fitting to first-principles band calculations, while…
Controlling the magnetic properties of nanosystems by an electric field offers a number of advantages for spintronics applications. Using the noncollinear Alexander-Anderson model, we have shown that the interaction of localized magnetic…
In this review chapter we focus on the many-body dynamics of cold polar molecules in the strongly interacting regime. In particular, we discuss a toolbox for engineering many-body Hamiltonians based on the manipulation of the electric…
A systematic framework to investigate spin dynamics in non-collinear antiferromagnet is proposed. Taking Mn$_3$Sn as a representative example, we derive an effective low energy model based on the multipole expansion of the magnetic…
The construction of good effective models is an essential part of understanding and simulating complex systems in many areas of science. It is a particular challenge for correlated many body quantum systems displaying emergent physics. We…
We present an extension of the spin-adapted configuration-interaction method for the computation of four electrons in a quasi two-dimensional quantum dot. By a group-theoretical decomposition of the basis set and working with relative and…
Over the course of the past few decades, the field of computational chemistry has managed to manifest itself as a key complement to more traditional lab-oriented chemistry. This is particularly true in the wake of the recent renaissance of…
A simple effective model of charge ordered and (or) magnetically ordered insulators is studied. The tight binding Hamiltonian analyzed consists of (i) the effective on-site interaction U, (ii) the intersite density-density interaction W and…
Altermagnetism, a new class of collinear compensated magnetic phase, has garnered tremendous interest because of its rich physics and promising applications. Physical models and verified material candidates for altermagnetism remain…
In order to understand a crucial role of orbital degree of freedom in the magnetic structure of recently synthesized neptunium compounds NpTGa_5 (T=Fe, Co, and Ni), we propose to discuss the magnetic phase of an effective two-orbital model,…
Antiferromagnetic spin rings represent prototypical realizations of highly correlated, low-dimensional systems. Here we theoretically show how the introduction of magnetic defects by controlled chemical substitutions results in a strong…
Fragmentation methods such as the many-body expansion (MBE) are a common strategy to model large systems by partitioning energies into a hierarchy of decreasingly significant contributions. The number of fragments required for chemical…
High throughput screening of materials for technologically relevant areas, like identification of better catalysts, electronic materials, ceramics for high temperature applications and drug discovery, is an emerging topic of research. To…
The quantum mechanical many-body problem is rarely analytically solvable. One notable exception is the case of two electrons interacting via a Coulomb potential in a uniform magnetic field. The motion is confined to a two-dimensional plane,…
We study a system of a few ultracold bosons loaded into the states with orbital angular momentum $l=1$ of a one-dimensional staggered lattice of rings. Local eigenstates with winding numbers $+l$ and $-l$ form a Creutz ladder with a real…
The magnetic properties of Nd${}_2$Fe${}_{14}$B (NFB)/transition metal (TM = Fe, Co) multilayer systems are studied on the basis of first-principles density functional calculations. We optimize the model structure under a variety of…
We present a comprehensive theoretical investigation of magnetoelectric (ME) coupling mechanisms in 19 altermagnetic and 4 ferrimagnetic Type-I multiferroics using electronic band structure calculations with spin-orbit coupling, a…
This programmatic paper lays down the possibility to reconcile the necessity to resum many-body correlations into the energy kernel with the fact that safe multi-reference energy density functional (EDF) calculations cannot be achieved…
Ab initio calculations have been carried out to study the magnetic dipole and electric quadrupole hyperfine structure constants of $^{205}$Pb$^+$. Many-body effects have been considered to all orders using the relativistic coupled-cluster…
The quantitative description of correlated electron materials remains a modern computational challenge. We demonstrate a numerical strategy to simulate correlated materials at the fully ab initio level beyond the solution of effective…