Related papers: General method for atomistic spin-lattice dynamics…
Recent advances in atomic and nano-scale growth and characterization techniques have led to the production of modern magnetic materials and magneto-devices which reveal a range of new fascinating phenomena. The modeling of these is a tough…
We present a new method to model spin-wave excitations in magnetic solids, based on the Liouville-Lanczos approach to time-dependent density functional perturbation theory. This method avoids computationally expensive sums over empty states…
We present a first-principles-based (second-principles) scheme that permits large-scale materials simulations including both atomic and electronic degrees of freedom on the same footing. The method is based on a predictive…
A novel general method of describing the spin-lattice interactions in magnetic solids was proposed in terms of first principles calculations. The spin exchange and Dzyaloshinskii-Moriya interactions as well as their derivatives with respect…
We present a systematic derivation of effective lattice spin Hamiltonians derived from a rotationally invariant multi-orbital Hubbard model including a term ensuring Hund's rule coupling. The Hamiltonians are derived down-folding the…
First-principles calculations of high-temperature spin dynamics in solids in the context of nuclear magnetic resonance (NMR) is a long-standing problem, whose conclusive solution can significantly advance the applications of NMR as a…
Atomistic simulations hold significant value in clarifying crucial phenomena such as phase transitions and energy transport in materials science. Their success stems from the presence of potential energy functions capable of accurately…
We show that the periodic modulation of the Hamiltonian parameters for 1D correlated fermionic systems can be used to parametrically amplify their bosonic collective modes. Treating the problem within the Luttinger liquid picture, we show…
A detailed description of a method for calculating static linear-response functions in the problem of lattice dynamics is presented. The method is based on density functional theory and it uses linear muffin-tin orbitals as a basis for…
A real-space formalism for density-functional perturbation theory (DFPT) is derived and applied for the computation of harmonic vibrational properties in molecules and solids. The practical implementation using numeric atom-centered…
We propose a powerful extension to combined molecular and spin dynamics that fully captures the coupling between the atomic and spin subsystems via spin-orbit interactions. Its foundation is the inclusion of the local magnetic anisotropies…
We consider spin dynamics for implementation in an atomistic framework and we address the feasibility of capturing processes in the femtosecond regime by inclusion of moment of inertia. In the spirit of an {\it s-d} -like interaction…
Diffusion Monte Carlo is one of the most accurate scalable many-body methods for solid state systems. However, to date, spin-orbit interactions have not been incorporated into these calcualtions at a first-principles level; only having been…
Understanding the quantum dynamics of spin defects and their coherence properties requires accurate modeling of spin-spin interaction in solids and molecules, for example by using spin Hamiltonians with parameters obtained from…
First principles predictions of lattice dynamics are of vital importance for a broad range of topics in materials science and condensed matter physics. The large-scale nature of lattice dynamics calculations and the desire to design novel…
We present the derivation and code implementation of a first-principles methodology to calculate the lattice-mediated contributions to the bulk flexoelectric tensor. The approach is based on our recent analytical long-wavelength extension…
A generalized effective spin-chain model is developed for studies of strongly interacting spinor gases in a one-dimensional (1D) optical lattice. The spinor gas is mapped to a system of spinless fermions and a spin-chain. A generalized…
Spin-dynamics techniques have been used to perform large-scale simulations of the dynamic behavior of the classical Heisenberg antiferromagnet in simple cubic lattices with linear sizes $L\leq 60$. This system is widely recognized as an…
We experimentally demonstrate that combining a cubic optical lattice with a spinor Bose-Einstein condensate substantially relaxes three strict constraints and brings spin singlets of ultracold spin-1 atoms into experimentally accessible…
The microscopic control available over cold atoms in optical lattices has opened new opportunities to study the properties of quantum spin models. While a lot of attention is focussed on experimentally realizing ground or thermal states via…