Related papers: General spin models from noncollinear spin density…
We study theoretically the thermodynamic properties and spin dynamics of a class of magnetic rings closely related to ferric wheels, antiferromagnetic ring systems, in which one of the Fe (III) ions has been replaced by a dopant ion to…
Recently, the one dimensional model of $N$ spins with $S=\frac{1}{2}$ on a circle, interacting with an exchange that falls off with the inverse square of the separation: $H_{\rm ISE} =\sum_{i\neq j} \frac{1}{[\frac{N}{\pi}…
We present an accurate, efficient and massively parallel finite-element code, DFT-FE, for large-scale ab-initio calculations (reaching $\sim 100,000$ electrons) using Kohn-Sham density functional theory (DFT). DFT-FE is based on a local…
Cluster expansion (CE) is effective in modeling the stability of metallic alloys, but sometimes cluster expansions fail. Failures are often attributed to atomic relaxation in the DFT-calculated data, but there is no metric for quantifying…
We derive and analyse the equation of motion for the spin degrees of freedom within time-dependent spin-density-functional theory (TD-SDFT). Results are (i) a prescription for obtaining many-body corrections to the single-particle spin…
We present a multi-scale computational approach that combines atomistic spin models with the cluster multipole (CMP) method. The CMP method enables a systematic and accurate generation of complex non-collinear magnetic structures using…
We present an atomic cluster expansion (ACE) for carbon that improves over available classical and machine learning potentials. The ACE is parameterized from an exhaustive set of important carbon structures at extended volume and energy…
Previous work on the physical content of exchange correlation functionals that depend on both charge and spin densities is extended to elemental transition metals and a wider range of perovskite transition metal oxides. A comparison of…
A semi-relativistic density-functional theory that includes spin-orbit couplings and Zeeman fields on equal footing with the electromagnetic potentials, is an appealing framework to develop a unified first-principles computational approach…
We present a methodology based on the N\'{e}el model to build a classical spin-lattice Hamiltonian for cubic crystals capable of describing magnetic properties induced by the spin-orbit coupling like magnetocrystalline anisotropy and…
We analyze the various approaches to construct exchange-correlation functionals which are able to describe states of definite spin multiplicity in the DFT realm and outline the characteristics of possible functionals consistent with the…
Soft-collinear effective theory (SCET) is used to sum Sudakov double-logarithms in the x ->1 endpoint region for the deep inelastic scattering structure function. The calculations are done in both the target rest frame and the Breit frame.…
The clock transitions (CTs) of central spins have long coherence times because their frequency fluctuations vanish in the linear order of external field noise (such as Overhauser fields from nuclear spin baths). Therefore, CTs are useful…
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,…
Nonstoichiometric ceria(CeO$_{2-\delta}$) is a candidate reaction medium to facilitate two step water splitting cycles and generate hydrogen. Improving upon its thermodynamic suitability through doping requires an understanding of its…
We have performed a systematic calculation for the non-Markovian dynamics of a localized electron spin interacting with an environment of nuclear spins via the Fermi contact hyperfine interaction. This work applies to an electron in the s…
We present a novel way to organise the finite size spectra of a class of conformal field theories (CFT) with $\mathcal{N}=2$ or (non-linear) $\mathcal{N}=4$ superconformal symmetry. Generalising the spinon basis of the $SU(n)_1$ WZW…
Soft-collinear effective theory (SCET) has become a standard tool to study the factorization of short- and long-distance effects in processes involving low-energetic (soft) particles and high-energetic/low-virtuality (collinear) modes. In…
An accurate description of the two-electron density, crucial for magnetic coupling in spin systems, provides in general a major challenge for density functional theory calculations. It affects, e.g., the calculated zero-field splitting…
Magnetism in strongly correlated honeycomb systems with $d^5$ electronic configuration has garnered significant attention due to its potential to realize the Kitaev spin liquid state, characterized by exotic properties. However, real…