Related papers: Breakdown of broken-symmetry approach to exchange …
The present paper deals with the use of the so-called broken symmetry method for the estimation of the Heisemberg exchange coupling constants. Tetra-nuclear model (square-H4) and chemical…
The applicability of a broken symmetry version of the $G_0W_0$ approximation to the calculation of isotropic exchange coupling constants has been studied. Using a simple H--He--H model system the results show a significant and consistent…
Quantum-chemical calculations aimed at deriving magnetic coupling constants in exchange-coupled spin clusters commonly utilize a broken-symmetry (BS) approach. This involves calculating several distinct collinear spin configurations,…
Symmetry breaking (SB) has proven to be a powerful approach for describing quantum materials: strong correlation, mass renormalization, and complex phase transitions are among the phenomena that SB can capture, even when coupled to a…
Fundamental flaws in the Heisenberg Hamiltonian are highlighted in the context of its application to BCC Fe, including the particular issues arising when modelling lattice defects. Exchange integrals are evaluated using the magnetic force…
Exchange coupling constants ($J$) are fundamental to the understanding of spin spectra of magnetic systems. Here we investigate the broken-symmetry (BS) approaches of Noodleman and Yamaguchi in conjunction with coupled cluster (CC) methods…
The correct interpretation of magnetic properties in the weak-exchange regime has remained a challenging task for several decades. In this regime, the effective exchange interaction between local spins is quite weak, of the same order of…
We unify the method of exchange perturbation theory for multicenter systems. For the case of exchange degeneracy in the total spin of the system we give a secular equation that is more compact and convenient for calculations than those…
In this paper, we introduce an efficient, linear algebra-based method for optimizing supercell selection to determine Heisenberg exchange parameters from DFT calculations. A widely used approach for deriving these parameters involves…
The periodic s-d(f) exchange model is characterized by a wide variety of interesting applications, a simple mathematical structure and a limited number of reliable approximations which take care of the quantum nature of the participating…
Solid state quantum computing proposals rely on adiabatic operations of the exchange gate among localized spins in nanostructures. We study corrections to the Heisenberg interaction between lateral semiconductor quantum dots in an external…
We analyze possible ways to calculate magnetic exchange interactions within the density functional theory plus dynamical mean-field theory (DFT+DMFT) approach in the paramagnetic phase. Using the susceptibilities obtained within the ladder…
Symmetry-breaking is pivotal for controlling ferroelectric, ferroelastic and/or ferromagnetic functions of materials, which enables applications in sensors, memories, transducers or actuators. Commonly, ferroic phases emerge from descending…
The calculation of interatomic magnetic exchange interactions entering the Heisenberg model from the standpoint of the density functional theory (DFT) is outlined for two Fe-based molecular magnets: a trinuclear complex with a Schiff base…
The recent development in the field of 2D magnetic materials urges reliable theoretical methodology for determination of magnetic properties. Among the available methods, ab initio four-state energy mapping based on Density Functional…
The symmetric (Heisenberg) exchange interaction is fundamental to magnetism and assumes critical importance in designing magnetic materials for novel emergent phenomena and device applications. However, quantifying exchange is extremely…
We discuss the microscopic modeling of exchange interactions between double semiconductor quantum dots used as spin qubits. Starting from a reference full configuration interaction (CI) calculation for the two-particle wave functions, we…
The PT-symmetry breaking, consistent hamiltonian interactions in all $n\geq 4$ spacetime dimensions that can be added to an abelian BF model involving a set of scalar fields, two sorts of one-forms, and a system of two-forms are obtained by…
The magnetic force theorem provides convenient ways to study exchange interactions in magnetic systems. However, it is well known that short range interactions in itinerant magnetic systems are poorly described with the conventional use of…
The approximate atomic self-interaction corrections (ASIC) method to density functional theory is put to the test by calculating the exchange interaction for a number of prototypical materials, critical to local exchange and correlation…