Related papers: $ab$-$initio$ Approaches for Low-Energy Spin Hamil…
The molecular solids $\beta^\prime$-$X$[Pd(dmit)$_2$]$_2$ (where $X$ represents a cation) are typical compounds whose electronic structures are described by single-orbital Hubbard-type Hamiltonians with geometrical frustration. Using the…
We present an ab initio derivation method for effective low-energy Hamiltonians of material with strong spin-orbit interactions. The effective Hamiltonian is described in terms of the Wannier function in the spinor form, and effective…
The present paper reviews recent achievements on the ab initio determination of effective model Hamiltonians aimed at the description of strongly correlated materials. These models (Heisenberg, $t-J$, extended Hubbard, Kondo, etc) are…
By utilizing a multi-orbital periodic Anderson model with parameters obtained from \textit{ab initio} band structure calculations, combined with degenerate perturbation theory, we derive effective Kondo-Heisenberg and spin Hamiltonians that…
We propose a way of obtaining effective low energy Hubbard-like model Hamiltonians from ab initio Quantum Monte Carlo calculations for molecular and extended systems. The Hamiltonian parameters are fit to best match the ab initio two-body…
These lecture notes introduce some simple effective Hamiltonians (also known as semi-empirical models) that have widespread applications to solid state and molecular systems. They are aimed as an introduction to a beginning graduate…
We present a general framework for deriving effective spin Hamiltonians of correlated magnetic systems based on a combination of relativistic ab initio density functional theory calculations (DFT), exact diagonalization of a generalized…
Interacting spins in quantum magnet can cooperate and exhibit exotic states like the quantum spin liquid. To explore the materialization of such intriguing states, the determination of effective spin Hamiltonian of the quantum magnet is…
In this paper, it is presented a novel strategy to optimize the determination of magnetic couplings by using ab-initio calculations of the energy. This approach allows determining efficiently, in terms of a proposed effective magnetic spin…
Starting from the kp method in combination with first-principles calculations, we systematically derive the effective Hamiltonians that capture the low energy band structures of recently discovered topological Kondo insulator SmB6. Using…
We consider here the problem of a "giant spin", with spin quantum number S>>1, interacting with a set of microscopic spins. Interactions between the microscopic spins are ignored. This model describes the low-energy properties of magnetic…
We describe a minimal model, based on a spin only Hamiltonian with a single energy scale for itinerant electron metamagnetism. Within this model the metamagnetic critical field is directly proportional to the temperature where a peak in the…
We derive effective Hubbard-type Hamiltonians of $\kappa$-(ET)$_2X$, using an {\em ab initio} downfolding technique, for the first time for organic conductors. They contain dispersions of the highest occupied Wannier-type molecular orbitals…
We propose a refined scheme of deriving an effective low-energy Hamiltonian for materials with strong electronic Coulomb correlations beyond density functional theory (DFT). By tracing out the electronic states away from the target degrees…
A generalised extraction procedure for magnetic interactions using effective Hamiltonians is presented that is applicable to systems with more than two sites featuring local spins $S_i \geq 1$. To this end, closed, non-recursive expressions…
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…
Developing realistic and precise models of the electronic properties of organic molecular crystals is crucial for understanding the full range of strongly correlated phases that they exhibit. By using \textit{ab initio} model construction…
The effective spin Hamiltonian method is widely adopted to simulate and understand the behavior of magnetism. However, the magnetic interactions of some systems, such as itinerant magnets, are too complex to be described by any explicit…
We discuss the construction of low-energy tight-binding Hamiltonians for condensed matter systems with a strong coupling to the quantum electromagnetic field. Such Hamiltonians can be obtained by projecting the continuum theory on a given…
An algorithm for the minimization of the energy of magnetic systems is presented and applied to the analysis of thermal configurations of a ferromagnet to identify inherent structures, i.e. the nearest local energy minima, as a function of…