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Amplification of a single spin state using nuclear magnetic resonance (NMR) techniques in a rotating frame is considered. The main aim is to investigate the efficient of various schemes for quantum detection. Results of numerical simulation…
Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…
We show that a lattice formulation of density-functional theory (DFT), guided by renormalization-group concepts, can be used to obtain numerical predictions of energy gaps, spin-density profiles, critical exponents, sound velocities,…
This chapter presents the development of a density functional theory (DFT)-based method for accurate, reliable treatment of various resonances in atoms. Many of these are known to be notorious for their strong correlation, proximity to more…
The stationary functional of the all-electron density functional plus dynamical mean field theory (DFT+DMFT) formalism to perform free energy calculations and structural relaxations is implemented for the first time. Here, the first order…
A combination of systematic density functional theory (DFT) calculations and machine learning techniques has a wide range of potential applications. This study presents an application of the combination of systematic DFT calculations and…
Amato {\it et al.} have reported transverse field muon spin rotation experiments performed on single crystal of MnSi in a single magnetic field of 5200 Oe at a single temperature of 50 K. They present the angular dependence of the muon…
Spin relaxation and decoherence is at the heart of spintronics and spin-based quantum information science. Currently, theoretical approaches that can accurately predict spin relaxation of general solids including necessary scattering…
Machine learning promises to deliver powerful new approaches to neutron scattering from magnetic materials. Large scale simulations provide the means to realise this with approaches including spin-wave, Landau Lifshitz, and Monte Carlo…
We present the results of muon-spin relaxation measurements of spin excitations in the one-dimensional quantum Heisenberg antiferromagnet Cu(pyz)(NO$_{3}$)$_{2}$. Using density-functional theory we propose muon sites and assess the degree…
Density Functional Theory (DFT) has become a cornerstone in the modeling of metals. However, accurately simulating metals, particularly under extreme conditions, presents two significant challenges. First, simulating complex metallic…
Muon-spin spectroscopy at continuous sources has stagnated at a stopped muons rate of ~40 kHz for the last few decades. The major limiting factor is the requirement of a single muon in the sample during the typical 10 {\mu}s data gate…
In this work, we generalize the local spin analysis of Clark and Davidson [J. Chem. Phys. 115(16), 7382 (2001)] for the partitioning of the expectation value of the molecular spin square operator, $\langle S^2 \rangle$, into atomic…
We report the development of a combined machine-learning and high-throughput density functional theory (DFT) framework to accelerate the search for new ferroelectric materials. The framework can predict potential ferroelectric compounds…
Quantum materials research requires co-design of theory with experiments and involves demanding simulations and the analysis of vast quantities of data, usually including pattern recognition and clustering. Artificial intelligence is a…
The combination of density functional theory with dynamical mean-field theory (DFT+DMFT) has become a powerful first-principles approach to tackle strongly correlated materials in condensed matter physics. The wide use of this approach…
The muon spin relaxation method ({\mu}SR) is a powerful microscopic tool to probe electronic states of materials observing local magnetic field distributions on the muon. It often happens that a distribution of local magnetic fields shows…
A recently developed dynamic mean-field theory for disordered spins (spinDMFT) is shown to capture the spin dynamics of nuclear spins very well. The key quantities are the spin autocorrelations. In order to compute the free induction decay…
Static correlation is a difficult problem for density-functional theory (DFT) as it arises in cases of degenerate or quasi-degenerate states where a multideterminantal wave function provides the simplest reasonable first approximation to…
We demonstrate that quantum-critical spin dynamics can be probed in high magnetic fields using muon-spin relaxation ($\mu^{+}$SR). Our model system is the strong-leg spin ladder bis(2,3-dimethylpyridinium) tetrabromocuprate (DIMPY). In the…