Related papers: Real-space first-principles approach to orbitronic…
When a superconductor is placed in contact with a normal material, Cooper pairs penetrate the latter and induce superconductivity via the proximity effect. Despite its central role in quantum materials, superconducting devices and…
We present a numerical method based on real-space renormalization that outputs the exact ground space of "frustration-free" Hamiltonians. The complexity of our method is polynomial in the degeneracy of the ground spaces of the Hamiltonians…
Perturbative schemes utilizing a spectral moment expansion are well known and extensively used for investigating the physics of model Hamiltonians and real material systems. The advantages they offer, in terms of being computationally…
This paper aims at introducing the formal foundations of the application of reduced density-matrix theory and Green's function theory to the analysis of molecular electronic transitions. For this sake, their mechanics, applied to specific…
Spin-orbit coupling in organic crystals is responsible for many spin-relaxation phenomena, going from spin diffusion to intersystem crossing. With the goal of constructing effective spin-orbit Hamiltonians to be used in multiscale…
We examine magnon and orbiton behavior in localized O$_2$ anti-bonding molecular $\pi^*$ orbitals using an effective Kugel-Khomskii Hamiltonian derived from a two band Hubbard model with hopping parameters taken from {\em ab initio} density…
Orbital and spin ordering phenomena in strongly correlated systems are commonly studied using the local-density approximation + dynamical mean-field theory approach. Typically, however, such simulations are restricted to simplified models…
A collective spin model is used to describe two species of mutually interacting ultracold bosonic atoms confined to a toroidal trap. The system is modeled by a Hamiltonian that can be split into two components, a linear part and a quadratic…
We consider a composite medium, which consists of a homogeneous matrix containing a statistically homogeneous set of multimodal spherical inclusions. This model is used to represent the morphology of heterogeneous solid propellants (HSP)…
We formulate a semiclassical theory for systems with spin-orbit interactions. Using spin coherent states, we start from the path integral in an extended phase space, formulate the classical dynamics of the coupled orbital and spin degrees…
Recent discovery of orbital currents in several material platforms including light element metals has opened new possibilities for exploring novel transport phenomena and applications to spin-orbitronic devices. These orbital currents,…
We describe recent progress in developing practical ab initio methods for which the computer effort is proportional to the number of atoms: linear scaling or O(N) methods. It is shown that the locality property of the density matrix gives a…
The nature of the effective spin Hamiltonian and magnetic order in the honeycomb iridates is explored by considering a trigonal crystal field effect and spin-orbit coupling. Starting from a Hubbard model, an effective spin Hamiltonian is…
Gray Tin is attracting much more interest as a topological quantum material, which has a precisely controlled composition and can be a material for spintronic devices. However, the spin dynamics in gray Tin is largely unknown. In this…
We consider the behavior of Fermi atoms on optical superlattices with two-well structure of each node. Fermions on such lattices serve as an analog simulator of Fermi type Hamiltonian. We derive a mapping between fermion quantum ordering in…
Charge transport in two zinc metal-organic frameworks (MOFs) has been investigated using periodic semiempirical molecular orbital calculations with the AM1* Hamiltonian. Restricted Hartree-Fock calculations underestimate the band gap…
Real materials always contain, to some extent, randomness in the form of defects or irregularities. It is known since the seminal work of Anderson that randomness can drive a metallic phase to an insulating one, and the mechanism…
We have modeled transport properties of nanostructures using the Green's function method within the framework of the density-functional theory. The scheme is computationally demanding so that numerical methods have to be chosen carefully. A…
In this communication we study the equilibrium shapes and energetics of Cu clusters of various sizes upto 20 atoms using the Full-Potential Tight Binding Muffin-tin Orbitals Molecular Dynamics. We compare our results with earlier works by…
Photonic solvers that are able to find the ground states of different spin Hamiltonians can be used to study many interactive physical systems and combinatorial optimization problems. Here, we establish a real-and-momentum space…