Related papers: Spin Models and Cluster Multipole Method: Applicat…
A theoretical concept is presented for the screening of several magnetic moments locally exchange coupled to conduction electrons in a metallic nanostructure. We consider a quantum confined multi-impurity Kondo model which exhibits the…
Using a first principles based, magnetic tight-binding total energy model, the magnetization energy and moments are computed for various ordered spin configurations in the high pressure polymorphs of iron (fcc, or $\gamma$-Fe, and hcp, or…
We propose a novel method for multiple clustering that assumes a co-clustering structure (partitions in both rows and columns of the data matrix) in each view. The new method is applicable to high-dimensional data. It is based on a…
To study non-Heisenberg effects in the vicinity of spin crossover in strongly correlated electron systems we derive an effective low-energy Hamiltonian for the two-band Kanamori model. It contains Heisenberg high-spin term proportional to…
Cluster molecular field approximations represent a substantial progress over the simple Weiss theory where only one spin is considered in the molecular field resulting from all the other spins. In this work we discuss a systematic way of…
Many models in natural and social sciences are comprised of sets of inter-acting entities whose intensity of interaction decreases with distance. This often leads to structures of interest in these models composed of dense packs of…
We discuss recently introduced numerical linked-cluster (NLC) algorithms that allow one to obtain temperature-dependent properties of quantum lattice models, in the thermodynamic limit, from exact diagonalization of finite clusters. We…
We consider the potential for novel forms of magnetism arising from the subtle interplay between electrons and spins in the under-screened kagome Kondo lattice model. At weak coupling, we show that incommensurate non-coplanar multi-wave…
Multicomponent systems are defined as chemical systems that require a quantum mechanical description of two or more different types of particles. Non-Born-Oppenheimer electron-nuclear interactions in molecules, electron-hole interactions in…
Motivated by the recent experiments on the new spin half Kagome compound ZnCu3(OH)6Cl2, we study a phenomenological model of a frustrated quantum magnet. The model has a spin liquid groundstate and is constructed so as to mimic the…
Hamiltonian parameter estimation is crucial in condensed matter physics, but time and cost consuming in terms of resources used. With advances in observation techniques, high-resolution images with more detailed information are obtained,…
We use the coupled cluster method (CCM) to study the zero-temperature ground-state (GS) properties of a spin-1/2 $J_{1}$--$J_{2}$ Heisenberg antiferromagnet on a triangular lattice with competing nearest-neighbor and next-nearest-neighbor…
Investigations of molecular magnets are driven both by prospective applications in future storage technology or quantum computing as well as by fundamental questions. Nowadays numerical simulation techniques and computer capabilities make…
We consider the problem of extracting an effective low-energy spin model from a Kondo Lattice Model (KLM) with classical localized moments. The non-analytic dependence of the effective spin-spin interactions on the Kondo exchange $J$…
The central spin decoherence problem has been researched for over 50 years in the context of both nuclear magnetic resonance and electron spin resonance. Until recently, theoretical models have employed phenomenological stochastic…
Numerical geodynamo simulations with parameters close to an Earth-like regime would be of great interest for understanding the dynamics of the Earth's liquid outer core and the associated geomagnetic field. Such simulations are far too…
An extensive analysis has been carried out of the performance of standard families of basis sets with the hierarchy of coupled cluster methods CC2, CCSD, CC3 and CCSDT in computing selected Oxygen, Carbon and Nitrogen K-edge (vertical) core…
Using first-principles electronic structure calculations based on the Nth order muffin tin orbital (NMTO)-downfolding technique, we derived the low-energy spin model for CuTe2O5. Our study reveals that this compound is a 2D coupled…
Noncollinear magnets are notoriously difficult to describe within first-principles approaches based on density-functional theory (DFT) because of the presence of low-lying spin excitations. At the level of ground-state calculations, several…
We present a $^{35}$Cl NMR study for spin $S=1/2$ perfect kagome antiferromagnet Ca-kapellasite (CaCu$_{3}$(OH)$_{6}$Cl$_{2}\cdot$0.6H$_{2}$O) with a magnetic transition at $T^{\ast}=7.2$ K. The static magnetic structure in the ground state…