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Inelastic neutron scattering (INS) provides direct insights into microscopic magnetic interactions in crystalline materials, making it a valuable experimental technique in condensed matter physics and materials science. These interactions…
Scaled relative graphs (SRGs) enable graphical analysis and design of nonlinear systems. In this paper, we present a systematic approach for computing both soft and hard SRGs of nonlinear systems using dynamic integral quadratic constraints…
We report a spin-free formulation of the multireference (MR) driven similarity renormalization group (DSRG) by employing the ensemble normal ordering of Mukherjee and Kutzelnigg [W. Kutzelnigg and D. Mukherjee, J. Chem. Phys. 107, 432…
We present TB2J, a Python package for the automatic computation of magnetic interactions, including exchange and Dzyaloshinskii-Moriya interactions, between atoms of magnetic crystals from the results of density functional calculations. The…
We investigate the computational power of the recently introduced class of isometric tensor network states (isoTNSs), which generalizes the isometric conditions of the canonical form of one-dimensional matrix-product states to tensor…
The open-source console MaRCoS, which stands for "Magnetic Resonance Control System", combines hardware, firmware and software elements for integral control of Magnetic Resonance Imaging (MRI) scanners. Previous developments have focused on…
During the past 15 years, the density matrix renormalization group (DMRG) has become increasingly important for ab initio quantum chemistry. The underlying matrix product state (MPS) ansatz is a low-rank decomposition of the full…
Recently, the tensor network states (TNS) methods have proven to be very powerful tools to investigate the strongly correlated many-particle physics in one and two dimensions. The implementation of TNS methods depends heavily on the…
In this work, we present a methodology and a corresponding code-base for constructing mock integral field spectrograph (IFS) observations of simulated galaxies in a consistent and reproducible way. Such methods are necessary to improve the…
Tensor renormalization group method (TRG) is a real space renormalization group approach. It has been successfully applied to both classical and quantum systems. In this paper, we study a disordered and frustrated system, the…
Spin and isospin are essential degrees of freedom in nuclear systems, and the relevant studies on their properties play important roles not only in nuclear physics but also in nuclear astrophysics, particle physics, and so on. In this…
The article presents and documents the Mathematica package SymBuild. This package implements the computation and manipulation of integrable symbols appearing in various calculations in high-energy scattering amplitudes. By using Gr\"obner…
We present a new efficient way to perform hybrid density functional theory (DFT) based electronic structure calculation. The new method uses an interpolative separable density fitting (ISDF) procedure to construct a set of numerical…
Spin waves in yttrium iron garnet (YIG) nano-structures attract increasing attention from the perspective of novel magnon-based data processing applications. For short wavelengths needed in small-scale devices, the group velocity is…
We present a computational method to determine the exchange constants in isotropic spin models. The method uses the Hamiltonian and overlap matrices computed from density functional schemes that are based on nonorthogonal basis sets. We…
In-situ small- and wide-angle scattering experiments at synchrotrons often result in massive amounts of data within seconds only. Especially during such beamtimes, processing of the acquired data online, so without mentionable delay, is key…
Two-dimensional topological materials (TMs) have a variety of properties that make them attractive for applications including spintronics and quantum computation. However, there are only a few such experimentally known materials. To help…
As the second component of SPARC (Simulation Package for Ab-initio Real-space Calculations), we present an accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory (DFT) for extended…
Most observational studies of galactic-scale magnetic fields using Faraday rotation rely on estimates of thermal electron densities in galaxies and their radial variations. However, the spatial distribution of electrons in the interstellar…
The knowledge of the local electronic structure of heterogeneous solid materials is crucial for understanding their electronic, magnetic, transport, optical, and other properties. VASP, one of the mostly used packages for density-functional…