Related papers: Automated computational workflows for muon spin sp…

Multipolar magnetic phases in correlated insulators represent a great challenge for Density Functional Theory (DFT) due to the coexistence of intermingled interactions, typically spin-orbit coupling, crystal field and complex non-collinear…

We present a non-Markovian theory of muon spin relaxation that treats the implanted muon as an open quantum spin coupled to a temporally correlated local magnetic environment. Using a Schwinger-Keldysh influence-functional formulation, we…

The process of finding activated transitions in localized spin systems with continuous degrees of freedom is developed based on a magnetic variant of the Activation-Relaxation Technique (mART). In addition to the description of the method…

Explicit incorporation of magnetic degrees of freedom in machine-learning interatomic potentials (magnetic MLIPs) plays a crucial role in the correct description of magnetic materials and their properties. An important ingredient for…

We present a computational approach for electronically correlated metallic surfaces and interfaces, which combines Density Functional and Dynamical Mean Field Theory using a multi-orbital perturbative solver for the many-body problem. Our…

Spin noise spectroscopy has become a widespread technique to extract information on spin dynamics in atomic and solid-state systems, in a potentially non-invasive way, through the optical probing of spin fluctuations. Here we experimentally…

Using a computationally inexpensive frozen phonon approach we have developed a technique which can be used to screen large unit cell materials and systems for enhanced superconducting critical temperatures. The method requires only density…

Cosmic ray muon computed tomography ({\mu}CT) is a new imaging modality with unique characteristics that could be particularly important for diverse applications including nuclear nonproliferation, spent nuclear fuel monitoring, cargo…

We implemented various DFT+U schemes, including the ACBN0 self-consistent density-functional version of the DFT+U method [Phys. Rev. X 5, 011006 (2015)] within the massively parallel real-space time-dependent density functional theory…

While density functional theory (DFT) is widely applied for its combination of cost and accuracy, corrections (e.g., DFT+U) that improve it are often needed to tackle correlated transition-metal chemistry. In principle, the functional form…

Many chemical systems cannot be described by quantum chemistry methods based on a singlereference wave function. Accurate predictions of energetic and spectroscopic properties require a delicate balance between describing the most important…

Magnetron sputtering is a widely used physical vapor deposition technique. Reactive sputtering is used for the deposition of, e.g, oxides, nitrides and carbides. In fundamental research, versatility is essential when designing or upgrading…

Accurate computational predictions of metal-organic frameworks (MOFs) and their properties is crucial for discovering optimal compositions and applying them in relevant technological areas. This work benchmarks density functional theory…

The electronic and magnetic states of $\beta$-MnO$_{2}$ in terms of hydrogen impurities have been investigated by muon spin rotation ($\mu$SR) technique combined with density-functional theory (DFT) calculations for muon as pseudo-hydrogen.…

Mechanical resonators operating in the high-frequency regime have become a versatile platform for fundamental and applied quantum research. Their exceptional properties, such as low mass and high quality factor, make them also very…

Large-scale density functional theory (DFT) calculations provide a powerful tool to investigate the atomic and electronic structure of materials with complex structures. This article reviews a large-scale DFT calculation method, the…

In muon spin rotation experiments the positive implanted muon vibrates with large zero point amplitude by virtue of its light mass. Quantum mechanical calculations of the host material usually treat the muon as a point impurity, ignoring…

Computational virtual high-throughput screening (VHTS) with density functional theory (DFT) and machine-learning (ML)-acceleration is essential in rapid materials discovery. By necessity, efficient DFT-based workflows are carried out with a…

Scanning probe microscopy and spectroscopy, and more recently in combination with electron spin resonance, have allowed the direct observation of electron dynamics on the single-atom limit. The interpretation of data is strongly depending…

We have applied the photoexcited muon spin spectroscopy technique (photo-$\mu$SR) to intrinsic germanium with the goal of developing a new method for characterizing excess carrier kinetics in a wide range of semiconductors. Muon spin…