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Spin noise spectroscopy is a technique to measure magnetization fluctuations, a subject of increasing relevance in ultrafast spintronics. We investigate numerically the equilibrium spin noise of ferro- and antiferromagnets within an…
Density functional theory (DFT) provides convenient electronic structure methods for the study of molecular systems and materials. Regular Kohn-Sham DFT calculations rely on unitary transformations to determine the ground-state electronic…
Metal Organic Frameworks (MOFs) are promising materials to help mitigate the effects of global warming by selectively absorbing $\text{CO}_{2}$ for direct capture. Accurate quantum chemistry simulations are a useful tool to help select and…
The implementation of an efficient self-consistent field (SCF) method including both scalar relativistic effects and spin-orbit interaction in density functional theory (DFT) is presented. We make use of Gaussian-type orbitals (GTOs) and…
Low-cost, non-empirical corrections to semi-local density functional theory are essential for accurately modeling transition metal chemistry. Here, we demonstrate the judiciously-modified density functional theory (jmDFT) approach with…
Single molecular magnets (SMMs) and Metal-Organic Frameworks (MOFs) attract significant interest due to their potential in quantum information processing, scalable quantum computing, and extended lifetimes and coherence times. The limiting…
We present a comparative electronic structure study using DFT and various beyond-DFT (DFT+$U$, $G_0W_0$, DFT+DMFT) methods for ferromagnetic Iron (Fe) to find better approach for describing the spectral properties of correlated magnetic…
Efficiently detecting and characterizing individual spins in solid-state hosts is an essential step to expand the fields of quantum sensing and quantum information processing. While selective detection and control of a few 13C nuclear spins…
Designing new quantum materials with long-lived electron spin states urgently requires a general theoretical formalism and computational technique to reliably predict intrinsic spin relaxation times. We present a new, accurate and universal…
Muon spin relaxation ($\mu$SR) and magnetic susceptibility measurements have been performed on the pure and diluted spin 1/2 kagom\'{e} system (Cu$_x$Zn$_{1-x}$)$_{3}$V$_{2}$O$_7$(OH)$_{2}$ 2H$_2$O. In the pure $x=1$ system we found a…
In this study, a machine learning-based technique is developed to reduce the computational cost required to explore large design spaces of substitutional alloys. The first advancement is based on a neural network approach to predict the…
Although density functional theory (DFT) has aided in accelerating the discovery of new materials, such calculations are computationally expensive, especially for high-throughput efforts. This has prompted an explosion in exploration of…
An approach is proposed for evaluating dipolar and multipolar inter-site interactions in strongly correlated materials. This approach is based on the single-site dynamical mean-field theory (DMFT) in conjunction with the atomic…
Density Functional Theory (DFT) is a powerful and accurate tool exploited in Nuclear Physics to investigate the ground-state and some collective properties of nuclei along the whole nuclear chart. Models based on DFT are, however, not…
Numerical modelling of coherent spin relaxation in nanomagnets, formed by magnetic molecules of high spins, is accomplished. Such a coherent spin dynamics can be realized in the presence of a resonant electric circuit coupled to the magnet.…
Electrons in zero external magnetic field can be studied with density functional theory (DFT) or with spin-DFT (SDFT). The latter is normally used for open shell systems because its approximations appear to model better the exchange and…
Spin-wave excitations are fundamental to understanding the behavior of magnetic materials and hold promise for future information and communication technologies. Yet, modeling these accurately in transition-metal compounds remains…
Transition-state searches are central to understanding reaction mechanisms, but the high computational cost of density-functional theory (DFT) limits their application in high-throughput catalyst and materials discovery. Machine-learned…
A review of the muon spin rotation and relaxation ($\mu$SR) studies on magnetic materials published from July 1993 is presented. It covers the investigation of magnetic phase diagrams, of spin dynamics and the analysis of the magnetic…
Recent progress in the application of color centers to nanoscale spin sensing makes the combined use of noise spectroscopy and scanning probe imaging an attractive route for the characterization of arbitrary material systems. Unfortunately,…