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Solid-state quantum registers consisting of optically active electron spins with nearby nuclear spins are promising building blocks for future quantum technologies. For electron spin-1 registers, dynamical decoupling (DD) quantum gates have…
In the near future, fundamental interactions at high-energy scales may be most efficiently studied via precision measurements at low energies. A universal language to assemble and interpret precision measurements is the so-called SMEFT,…
We extract the leading effective range corrections to the equation of state of the unitary Fermi gas from ab initio fixed-node quantum Monte Carlo (FNQMC) calculations in a periodic box using a density functional theory (DFT), and show them…
We describe a method for improving coherent control through the use of detailed knowledge of the system's Hamiltonian. Precise unitary transformations were obtained by strongly modulating the system's dynamics to average out unwanted…
Stochastic density functional theory (sDFT) is becoming a valuable tool for studying ground state properties of extended materials. The computational complexity of describing the Kohn-Sham orbitals is replaced by introducing a set of random…
Various ways to analyze the dynamical response of clusters and molecules to electromagnetic perturbations exist. Particularly rich information can be obtained from measuring the properties of electrons emitted in the course of the…
Simulating complex physical systems is crucial for understanding and predicting phenomena across diverse fields, such as fluid dynamics and heat transfer, as well as plasma physics and structural mechanics. Traditional approaches rely on…
We present the combination of Density Functional Theory (DFT) and Dynamical Mean Field Theory (DMFT) for computing the electron transmission through two-terminals nanoscale devices. The method is then applied to metallic junctions…
The optical conductivity of LaFeAsO, BaFe$_2$As$_2$, SrFe$_2$As$_2$, and EuFe$_2$As$_2$ in the spin-density wave (SDW) state is investigated within density functional theory (DFT) in the framework of spin-polarized generalized gradient…
Multi-modality magnetic resonance imaging (MRI) is essential for the diagnosis and treatment of brain tumors. However, missing modalities are commonly observed due to limitations in scan time, scan corruption, artifacts, motion, and…
Accurate multivariate time-series prediction of vital signs and laboratory results is crucial for early intervention and precision medicine in intensive care units (ICUs). However, vital signs are often noisy and exhibit rapid fluctuations,…
Auxetics refers to structures or materials with a negative Poisson's ratio, thereby capable of exhibiting counter-intuitive behaviors. Herein, auxetic structures are exploited to design mechanically tunable metamaterials in both planar and…
Traditionally the improvement of static magnetic field homogeneity of the magnet in Nuclear Magnetic Resonance (NMR) spectroscopy is performed manually, which has many limitations. However, in recent years a number of automated shimming…
We introduce a practical hybrid approach that combines orbital-free density functional theory (DFT) with Kohn-Sham DFT for speeding up first-principles molecular dynamics simulations. Equilibrated ionic configurations are generated using…
In this paper, we propose efficient and accurate numerical methods for computing the ground state and dynamics of the dipolar Bose-Einstein condensates utilising a newly developed dipole-dipole interaction (DDI) solver that is implemented…
Electron spins confined in quantum dots are an attractive system to realize high-fidelity qubits owing to their long coherence time. With the prolonged spin coherence time, however, the control fidelity can be limited by systematic errors…
Tunability of the partially ordered double perovskite (PODP) and coexisting spin-glass phase in SrMn1-xWxO3 (x=0.20 to 0.40) have been studied using neutron powder diffraction (NPD), muon spin relaxation (MuSR), and magnetic susceptibility…
Dynamic nuclear polarisation (DNP) refers to a class of techniques used to increase the signal in nuclear magnetic resonance measurements by transferring spin polarisation from ensembles of highly polarised electrons to target nuclear…
Symmetry conserving density functional theory (DFT) based no-core-configuration-interaction framework (DFT-NCCI) is an excellent tool for precision calculation of diverse (pseudo-)observables related to isospin symmetry breaking from…
Density functional theory (DFT) has been widely applied to a variety of realistic materials but often struggles to explain the properties of correlated systems. The DFT + U method, which introduces a Hubbard U correction to the DFT, has…