Related papers: The AiiDA-Spirit plugin for automated spin-dynamic…
Large-scale simulations of the spin dynamics in quantum dots subjected to trains of periodic laser pulses enable us to describe and understand related experiments. By comparing the data for different models to experimental results, we gain…
Spin relaxation, dephasing and diffusion are at the heart of spin-based information technology. Accurate theoretical approaches to simulate spin lifetimes ($\tau_s$), determining how fast the spin polarization and phase information will be…
Three decades ago Ioffe and Larkin pointed out a generic mechanism for the formation of a gapped spin liquid. In the case when a classical two-dimensional (2D) frustrated Heisenberg magnet undergoes a Lifshitz transition between a collinear…
Modern searches for physics beyond the Standard Model produce rapidly expanding literature containing heterogeneous information, including textual analyses, numerical datasets, and graphical exclusion limits. Integrating these distributed…
Motivated by the recent Ge hole spin qubit experiments, we construct and study a two-leg spin ladder from a quantum dot array with spin-orbit couplings (SOCs), aiming to uncover the many-body phase diagrams and provide concrete guidance for…
Coupled spin-lattice dynamics (SLD) underlie a wide range of magnetic phenomena, yet a unified first-principles framework that propagates both degrees of freedom without empirical parameterization has remained elusive. We present a fully ab…
Numerical modeling of nematic liquid crystals using the tensorial Landau-de Gennes (LdG) theory provides detailed insights into the structure and energetics of the enormous variety of possible topological defect configurations that may…
Currently, simulations of many-body quantum systems are known to be computationally too demanding to be solved on classical computers. The main problem is that the computation time and memory necessary for performing the calculations…
This paper describes `Ludwig', a versatile code for the simulation of Lattice-Boltzmann (LB) models in 3-D on cubic lattices. In fact `Ludwig' is not a single code, but a set of codes that share certain common routines, such as I/O and…
We implement an efficient energy-minimization algorithm for finite-difference micromagnetics that proofs especially useful for the computation of hysteresis loops. Compared to results obtained by time integration of the…
The modeling of multi-scale and multi-physics complex systems typically involves the use of scientific software that can optimally leverage extreme scale computing. Despite major developments in recent years, these simulations continue to…
In this paper a formalism for studying the dynamics of quantum systems coupled to classical spin environments is reviewed. The theory is based on generalized antisymmetric brackets and naturally predicts open-path off-diagonal geometric…
With advances in scientific computing and mathematical modeling, complex scientific phenomena such as galaxy formations and rocket propulsion can now be reliably simulated. Such simulations can however be very time-intensive, requiring…
A recently developed dynamical mean-field theory in the iterated perturbation theory approximation was used as a basis for construction of the "first principles" calculation scheme for investigating electronic structure of strongly…
Large language models (LLMs), like ChatGPT, have shown that even trained with noisy prior data, they can generalize effectively to new tasks through in-context learning (ICL) and pre-training techniques. Motivated by this, we explore…
Here we present a program aimed at free-energy calculations in molecular systems. It consists of a series of routines that can be interfaced with the most popular classical molecular dynamics (MD) codes through a simple patching procedure.…
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…
Energy dissipation via spin excitations is investigated for a hard ferromagnetic tip scanning a soft magnetic monolayer. We use the classical Heisenberg model with Landau-Lifshitz-Gilbert (LLG)-dynamics including a stochastic field…
Semiconductor quantum dots (QDs) offer a platform to explore the physics of quantum electronics including spins. Electron spins in QDs are considered good candidates for quantum bits in quantum information processing, and spin control and…
We discuss here our vision for an Open-Science platform for computational Materials Science. Such a platform needs to rely on three pillars, consisting of 1) open data generation tools (including the simulation codes, the scientific…