Related papers: Kernel Polynomial Method for Linear Spin Wave Theo…
Magnetic molecules, modelled as finite-size spin systems, are test-beds for quantum phenomena and could constitute key elements in future spintronics devices, long-lasting nanoscale memories or noise-resilient quantum computing platforms.…
Linear-scaling electronic structure methods based on the calculation of moments of the underlying electronic Hamiltonian offer a computationally efficient and numerically robust scheme to drive large-scale atomistic simulations, in which…
The kernel polynomial method allows to sample overall spectral properties of a quantum system, while sparse diagonalization provides accurate information about a few important states. We present a method combining these two approaches…
Efficient and stable algorithms for the calculation of spectral quantities and correlation functions are some of the key tools in computational condensed matter physics. In this article we review basic properties and recent developments of…
We employ so-called quantum kernel estimation to exploit complex quantum dynamics of solid-state nuclear magnetic resonance for machine learning. We propose to map an input to a feature space by input-dependent Hamiltonian evolution, and…
We demonstrate that a numerical linked cluster expansion method is a powerful tool to calculate quantum dynamics. We calculate the dynamics of the magnetization and spin correlations in the two-dimensional transverse field Ising and XXZ…
The determination of the energy spectra of small spin systems as for instance given by magnetic molecules is a demanding numerical problem. In this work we review numerical approaches to diagonalize the Heisenberg Hamiltonian that employ…
This work describes a new version of the Fast Multipole Method for summing pairwise particle interactions that arise from discretizing integral transforms and convolutions on the sphere. The kernel approximations use barycentric Lagrange…
Targeting simulations on parallel hardware architectures, this paper presents computational kernels for efficient computations in mortar finite element methods. Mortar methods enable a variationally consistent imposition of coupling…
Efficient numerical methods are required for the design of optimised devices. In magnonics, the primary computational tool is micromagnetic simulations, which solve the Landau-Lifshitz equation discretised in time and space. However, their…
Molecular Nanomagnets have attracted the attention of the scientific community since the rich physics behind their magnetic behaviour make them ideal test-beds for fundamental concepts in quantum mechanics. Sophisticated experiments and…
In this work, we describe essential tools of linear algebra necessary for calculating the effect of chemical exchange on spin dynamics and polarization transfer in various nuclear magnetic resonance (NMR) experiments. We show how to…
The procedure for simulating the nuclear magnetic resonance spectrum linked to the spin system of a molecule for a certain nucleus entails diagonalizing the associated Hamiltonian matrix. As the dimensions of said matrix grow exponentially…
We propose a non-collinear spin-constrained method that generates training data for deep-learning-based magnetic model, which provides a powerful tool for studying complex magnetic phenomena that requires large-scale simulations at the…
Atomistic spin dynamics simulations provide valuable information about the energy spectrum of magnetic materials in different phases, allowing one to identify instabilities and the nature of their excitations. However, the time cost of…
We describe a simple quantum mechanical method that can be used to obtain accurate numerical results over long time scales for the spin correlation tensor of an electron spin that is hyperfine coupled to a large number of nuclear spins.…
Coulomb interactions that occur in electronic structure calculations are correlated by allowing basis function components of the interacting densities to polarize, thereby reducing the magnitude of the interaction. Exchange integrals of…
We present a new particle-based (discrete element) numerical method for the simulation of granular dynamics, with application to motions of particles on small solar system body and planetary surfaces. The method employs the parallel N-body…
These proceedings sketch how combining recent theoretical advances with data from the new generation of high-precision Compton scattering experiments on both the proton and few-nucleon systems offers fresh, detailed insight into the Physics…
Vibronic coupling has a dramatic influence over a large number of molecular processes, ranging from photo-chemistry, to spin relaxation and electronic transport. The simulation of vibronic coupling with multi-reference wavefunction methods…