Related papers: Predicting magnetism with first-principles AI
We present a Monte Carlo study of the magnetic properties of an Ising multilayer ferrimagnet. The system consists of two kinds of non-equivalent planes, one of which is site-diluted. All intralayer couplings are ferromagnetic. The different…
Accurate numerical solutions for the Schr\"odinger equation are of utmost importance in quantum chemistry. However, the computational cost of current high-accuracy methods scales poorly with the number of interacting particles. Combining…
We present the emergence of Nagaoka ferromagnetism in semiconductor-based artificial graphene with realistic Coulomb interaction using high-precision variational and diffusion Monte Carlo methods, complemented by exact diagonalization…
Magnetization of a spin1/2 set is determined by means of their individual wave function. The theoretical treatment based on the fundamental axioms of quantum mechanics and solving explicitly Schr\"odinger equation gives the evolution of…
The configuration interaction approach provides a conceptually simple and powerful approach to solve the Schr\"odinger equation for realistic molecules and materials but is characterized by an unfavourable scaling, which strongly limits its…
Moir\'e materials with flat electronic bands provide a highly controllable quantum system for studies of strong-correlation physics and topology. In particular, angle-aligned heterobilayers of semiconducting transition metal dichalcogenides…
We present calculations of electronic and magnetic structures of vanadium-benzene multidecker clusters V$_{n}$Bz$_{n+1}$ ($n$ = 1 - 3) using advanced quantum Monte Carlo methods. These and related systems have been identified as prospective…
The electronic and magnetic properties of Sr$_2$CoO$_4$ compound have been studied using $\emph{ab initio}$ electronic structure calculations. As opposed to GGA calculation, which gives ferromagnetic metallic solution, GGA+$U$ calculations…
The Kondo lattice model, augmented by a Zeeman term, serves as a useful model of a Kondo insulator in an applied magnetic field. A variational mean field analysis of this system on a square lattice, backed up by quantum Monte Carlo…
Solving the electronic Schr\"odinger equation for strongly correlated systems remains one of the grand challenges in quantum chemistry. Here we demonstrate that Transformer architectures can be adapted to capture the complex grammar of…
Finding the true magnetic structure at given external conditions is crucial for describing magnetic materials and predicting their properties. This is especially important for high-throughput screening of potentially good magnets that…
Contemporary quantum materials research is guided by themes of topology and of electronic correlations. A confluence of these two themes is engineered in "moir\'e materials", an emerging class of highly tunable, strongly correlated…
Transition metal dichalcogenide superlattices provide an exciting new platform for exploring and understanding a variety of phases of matter. The moir\'e continuum Hamiltonian, of two-dimensional jellium in a modulating potential, provides…
Motivated by recent experimental work on magnetic properties of Si-MOSFETs, we report a calculation of magnetisation and susceptibility of electrons in an inversion layer, taking into account the co-ordinate dependence of electron wave…
Polymorphism, commonly denoting the variety of molecular or crystal structures, is a vital element in many natural science disciplines. In van der Waals layered antiferromagnets, a new type of magnetic polymorphism is allowed by having…
Magnetic insulators are a key resource for next-generation spintronic and topological devices. The family of layered metal halides promises ultrathin insulating multiferroics, spin liquids, and ferromagnets, but new characterization methods…
Magnetoelectronics is mainly digital, i.e. governed by up and down magnetizations. In contrast, analogue magnetoelectronics makes use of phenomena occuring for non-collinear magnetization configurations. Here we review theories which have…
We investigate the multiparticle ring exchange couplings of the two-dimensional triangular Wigner crystal in external commensurate triangular and honeycomb potentials, using a semiclassical approach valid in the regime where Coulomb…
In this work, density functional computations and Monte Carlo simulations are performed to investigate structural, electronic, magnetic, and thermodynamic properties of Co/WS$_2$ junction, a semiconductor WS$_2$ monolayer covered by a…
We investigate the effects of magnetic inhomogeneities and thermal fluctuations on the magnetic properties of a rare earth intermetallic compound, Nd$_2$Fe$_{14}$B. The constrained Monte Carlo method is applied to a Nd$_2$Fe$_{14}$B bulk…