Related papers: Optimizing configurations for determining the magn…
We develop a calculation scheme using \textit{ab initio} tight-binding Hamiltonians to evaluate biquadratic magnetic interactions. This approach relies on the spin cluster expansion combined with the disordered local moment (DLM) method,…
We incorporate explicit, non-perturbative treatment of spin-orbit coupling into ab initio auxiliary-field quantum Monte Carlo (AFQMC) calculations. The approach allows a general computational framework for molecular and bulk systems in…
We present a novel methodology to compute relaxed dislocations core configurations, and their energies in crystalline metallic materials using large-scale \emph{ab-intio} simulations. The approach is based on MacroDFT, a coarse-grained…
Many existing methods for constructing optimal split-plot designs, such as D-optimal designs, only focus on minimizing the variances and covariances of the estimation for the fitted model. However, the underlying true model is usually…
Topology optimization, a technique to determine where material should be placed within a predefined volume in order to minimize a physical objective, is used across a wide range of scientific fields and applications. A general application…
Atomistic modelling of magnetic materials provides unprecedented detail about the underlying physical processes that govern their macroscopic properties, and allows the simulation of complex effects such as surface anisotropy, ultrafast…
The design of coordination compounds with target properties often requires years of continuous feedback loop between theory, simulations and experiments. In the case of magnetic molecules, this conventional strategy has indeed led to the…
We apply innovative mathematical tools coming from optimal control theory to improve theoretical and experimental techniques in Magnetic Resonance Imaging (MRI). This approach allows us to explore and to experimentally reach the physical…
This work focuses on the robust optimization of a permanent magnet (PM) synchronous machine while considering a driving cycle. The robustification is obtained by considering uncertainties of different origins. Firstly, there are geometrical…
We suggest the method for direct ab initio calculation of magnons in complex collinear magnets. The method is based on the density-functional-theory calculation under two different constraints: one constraint governs the change of the…
Possible crystalline modifications of chemical compounds at low temperatures correspond to local minima of the energy landscape. Determining these minima via simulated annealing is one method for the prediction of crystal structures, where…
In the search for more efficient and less environmentally harmful cooling technologies, the field of magnetocalorics is considered a promising alternative. To generate cooling spans, rotating permanent magnet assemblies are used to…
This paper is concerned with the analysis and numerical analysis for the optimal control of first-order magneto-static equations. Necessary and sufficient optimality conditions are established through a rigorous Hilbert space approach.…
We present a method for performing atomistic spin dynamic simulations. A comprehensive summary of all pertinent details for performing the simulations such as equations of motions, models for including temperature, methods of extracting…
In this paper we provide a thorough, rigorous theoretical framework to assess optimality guarantees of sampling-based algorithms for drift control systems: systems that, loosely speaking, can not stop instantaneously due to momentum. We…
We propose a new Monte Carlo algorithm for the free energy calculation based on configuration space sampling. We implement this algorithm for Ising model. Comparison with the exact free energy shows an excellent agreement. We analyse the…
The use of energy functionals based on density as the basic variable is advocated for ab initio molecular dynamics. It is demonstrated that the constraint of positivity of density can be incorporated easily by using square root density for…
We present a newly developed scheme for atomic relaxations of magnetic supported clusters. Our approach is based on the full potential Korringa-Kohn-Rostoker Green's function method and the second moment tight-binding approximation for…
Vibrating systems can respond to an infinite number of initial conditions and the overall dynamics of the system can be strongly affected by them. Therefore, it is of practical importance to have methods by which we can determine the…
A method to create a highly homogeneous magnetic field by applying topology optimized, additively manufactured shimming elements is investigated. The topology optimization algorithm can calculate a suitable permanent and nonlinear soft…