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Advancements in theoretical and algorithmic approaches, workflow engines, and an ever-increasing computational power have enabled a novel paradigm for materials discovery through first-principles high-throughput simulations. A major…
Subsystem Density-Functional Theory (DFT) is an emerging technique for calculating the electronic structure of complex molecular and condensed phase systems. In this topical review, we focus on some recent advances in this field related to…
Muon spin relaxation is a powerful technique for probing static and dynamic local magnetic fields. The strong collision model, based on a Gaussian-Markovian process, is commonly used to account for dynamical effects. Yet, it remains limited…
The muon radiography technique is part of the straight-ray scanning imaging methods and it is usually employed to produce two-dimensional images of the integrated density in the radial direction from the detector position. However, in the…
We discuss an efficient scheme for obtaining spin-polarized quasi-particle excitation energies within the general framework of the density functional theory (DFT). Our approach is to correct the DFT eigenvalues via the electrostatic energy…
We present an approach to the DFT+U method (Density Functional Theory + Hubbard model) within which the computational effort for calculation of ground state energies and forces scales linearly with system size. We employ a formulation of…
Metal-organic frameworks (MOFs) are nanoporous compounds composed of metal ions and organic linkers. MOFs play an important role in industrial applications such as gas separation, gas purification, and electrolytic catalysis. Important MOF…
The rapid developments of computational quantum chemistry methods and supercomputing facilities motivate the renewed interest in the analysis of the muon/electron interactions in $\mu$SR experiments with \emph{ab initio} approaches. Modern…
Nuclear matter is studied within the Density Functional Theory (DFT) framework. Our method employs a finite number of nucleons in a box subject to periodic boundary conditions, in order to simulate infinite matter and study its response to…
A high-statistics determination of the differential cross section of elastic muon-electron scattering as a function of the transferred four-momentum squared, $d \sigma_{el}(\mu e \to \mu e)/dq^2$, has been argued to provide an effective…
We developed a general framework for hybrid quantum-classical computing of molecular and periodic embedding approaches based on an orbital space separation of the fragment and environment degrees of freedom. We demonstrate its potential by…
Muon spin rotation/relaxation/resonance (MuSR) technique for studying matter structures is considered by means of a recently introduced probability representation of quantum spin states. A relation between experimental MuSR histograms and…
Coherent spin resonance methods, such as nuclear magnetic resonance and electron spin resonance spectroscopy, have led to spectrally highly sensitive, non-invasive quantum imaging techniques. Here, we propose a pump-probe spin resonance…
A DFT-based method is presented which allows the computation of all-electron NMR shifts of metallic compounds with periodic boundary conditions. NMR shifts in metals measure two competing physical phenomena. Electrons interact with the…
Frustrated triangular molecular magnets (MMs) with anti-ferromagnetic ground states (GS) are an important class of magnetic systems with potential applications in quantum information processing. The two-fold degenerate GS of these…
This paper proposes an effective diffusion equation method to analyze nuclear magnetic resonance (NMR) relaxation. NMR relaxation is a spin system recovery process, where the evolution of the spin system is affected by the random field due…
Effective field theory (EFT) methods for a uniform system of fermions with short-range, natural interactions are extended to include pairing correlations, as part of a program to develop a systematic Kohn-Sham density functional theory…
Uranium dioxide (UO2) is a prototypical nuclear fuel material, yet predicting its thermophysical properties across a wide temperature range remains challenging. One factor contributing to this difficulty is the complex magnetic ordering at…
The relative immunity of muons to synchrotron radiation suggests that they might be used in place of electrons as probes in fundamental high-energy physics experiments. Muons are commonly produced indirectly through pion decay by…
Neural Network Potentials (NNPs) have attracted significant attention as a method for accelerating density functional theory (DFT) calculations. However, conventional NNP models typically do not incorporate spin degrees of freedom, limiting…