相关论文: SIMPRE: Installation and User Manual
The interplay of electronic nematic modulations, magnetic order, superconductivity and structural distortions in strongly correlated electron materials calls for methods which allow characterizing them simultaneously - to allow establishing…
Proposed methods for measuring the electric dipole moment (EDM) of the proton use an intense, polarized proton beam stored in an all-electric storage ring "trap". At the "magic" kinetic energy of 232.792 MeV, proton spins are "frozen", for…
Modern investigations of magnetic chemically peculiar stars reveal a variety of complex processes in their atmospheres. Realistic spectrum synthesis modelling of these objects has to take into account anomalous chemical composition, strong…
Solid state theory, density functional theory and its generalizations for correlated systems together with numerical simulations on supercomputers allow nowadays to model magnetic systems realistically and in detail and can be even used to…
The implementation of the GRAVITY+ Adaptive Optics (GPAO) system at VLTI enables unprecedented sensitivity and stability in optical interferometry. This allows high-precision characterization of directly imaged exoplanets at medium spectral…
The development of new electronic structure methods is a very time consuming and error prone process when done by hand. SpinAdaptedSecondQuantization is an open-source Julia package we have developed for working with automated electronic…
The Single-Particle Model (SPM) of Li ion cell \cite{Santhanagopalan06, Guo2011} is a computationally efficient and fairly accurate model for simulating Li ion cell cycling behavior at weak to moderate currents. The model depends on a large…
High spin systems, like those that incorporate rare-earth $4f$ elements (REEs), are increasingly relevant in many fields. Although research in such systems is sparse, the large Hilbert spaces they occupy are promising for many applications.…
Nuclear spin hyperpolarization enables real-time observation of metabolism and intermolecular interactions in vivo. 1-13C-Pyruvate is the leading hyperpolarized tracer currently under evaluation in several clinical trials as a promising…
We present an open-source simulation framework for optically detected magnetic resonance, developed in Python. The framework allows users to construct, manipulate, and evolve multipartite quantum systems that consist of spins and electronic…
We employ a technique that combines the configuration interaction method with the singles-doubles coupled-cluster method to perform calculation of the energy levels, transition amplitudes, lifetimes, g-factors, and magnetic dipole and…
Magnetron sputtering is an essential technique in combinatorial materials science, enabling the efficient synthesis of thin-film materials libraries with continuous compositional gradients. For exploring multidimensional search spaces,…
A program has been designed for accurately generating a potential magnetic field on a staggered grid by extrapolating the magnetic field normal to the photospheric surface. The code first calculates a magnetic potential using the Green's…
The detection of a nuclear spin in an individual molecule represents a key challenge in physics and biology whose solution has been pursued for many years. The small magnetic moment of a single nucleus and the unavoidable environmental…
We present a code for generating synthetic SEDs and intensity maps from Smoothed Particle Hydrodynamics simulation snapshots. The code is based on the Lucy (1999) Monte Carlo Radiative Transfer method, i.e. it follows discrete luminosity…
We present SPARC-atomSFE, a spectral finite-element package for accurate and efficient atomic structure calculations within the framework of Kohn-Sham density functional theory. The package supports both all-electron and norm conserving…
Chemisorbed molecules at a fuel cell electrode are a very sensitive probe of the surrounding electrochemical environment, and one that can be accurately monitored with different spectroscopic techniques. We develop a comprehensive…
Projection Monte Carlo calculations of lattice Chiral Effective Field Theory suffer from sign oscillations to a varying degree dependent on the number of protons and neutrons. Hence, such studies have hitherto been concentrated on nuclei…
The results of studies of Y$_{2}$Ti$_2$O$_7$ single crystals doped with Er$^{3+}$ and Yb$^{3+}$ ions by means of electron paramagnetic resonance (EPR) and dc-magnetometry are reported. EPR signals of the trigonal centers with the…
The identification of spectral lines can be a tedious process requiring the interrogation of large spectroscopic databases, but it does lend itself to software algorithms that can determine the characteristics of candidate line…