Related papers: Exe.py: Ab initio fine structure parameters for tr…
The finite element analysis of high frequency vibrations of quartz crystal plates is a necessary process required in the design of quartz crystal resonators of precision types for applications in filters and sensors. The anisotropic…
We study the effect of symmetry-breaking perturbations in the multiorbital Hubbard model coupled to anisotropic Jahn-Teller phonons, which is relevant for the description of fulleride superconductors. This system is often approximated by a…
Controlling electron spins strongly coupled to magnetic and nuclear spins in solid state systems is an important challenege in the field of spintronics and quantum computation. We show here that electron droplets with no net spin in…
We point out that although a litany of studies have been published on atoms in hard-wall confinement, they have not been systematic or have not used robust numerical methods. We report a methodical study of atoms in hard-wall confinement…
We present an Effective Field Theory (EFT) formalism which describes the dynamics of non-relativistic extended objects coupled to gravity. The formalism is relevant to understanding the gravitational radiation power spectra emitted by…
We investigate the localized-electron character of the Mott-insulating phase in A$_3$C$_{60}$ using a single-site multiorbital electron model coupled to anisotropic molecular vibrations (Jahn--Teller phonons). We apply the spherical-tensor…
Understanding the electrical and thermal transport properties of materials is critical to the design of electronics, sensors and energy conversion devices. Computational modeling can accurately predict materials properties but, in order to…
This paper addresses the first principles description of coherent phonons in systems subjected to optical excitations and/or doping. We reformulate the first-principles Ehrenfest equation (fpEE) [Phys. Rev. X {\bf 13}, 031026 (2023)] in…
We study an interplay between the orbital degeneracy and spin-orbit coupling giving rise to spin-orbital entangled states. As a specific example, we analyze the interaction of electrons occupying triply degenerate single-ion $t_{2g}$ levels…
A robust density fitting method for calculating Coulomb matrix elements over Bloch functions based on calculation of two- and three-center matrix elements of the Ewald potential is described and implemented in a Gaussian orbital basis in…
We explore orbital dynamics in the spin liquid candidate Ba3CuSb2O9 using multi-frequency electron spin resonance. We prepared two high quality single crystals. The crystal with a slight copper deficiency shows a structural phase transition…
The structural distortions, orbital correlations, and electronic states in cobalt ferrite (CoFe2O4) were investigated using complementary characterisation techniques, including SR-XRD, HAXPES, XANES, EXAFS, and Raman spectroscopy. SR-XRD…
We analyze theoretically the effects of electron-phonon interaction in the dynamics of an electron that can be trapped to a localized state and detrapped to an extended band state of a small quantum dot (QD) using a simple model system. In…
With the ever-increasing sophistication of codes, the verification of the implementation of advanced theoretical formalisms becomes critical. In particular, cross comparison between different codes provides a strong hint in favor of the…
We report a systematic study of the hyperfine interaction between the electron spin of a single nitrogen-vacancy (NV) defect in diamond and nearby $^{13}$C nuclear spins, by using pulsed electron spin resonance spectroscopy. We isolate a…
The excited electronic states involved in the optical cycle preparation of a pure spin state of the negatively charged NV-defect in diamond are calculated using the HSE06 hybrid density functional and variational optimization of the…
We perform model-independent analyses extracting limits for the electric dipole moment of the electron and the P,T-odd scalar-pseudoscalar (S-PS) nucleon-electron coupling from the most recent measurements with atoms and molecules. The…
With an extreme neutron-to-proton ratio of N/Z=3, 8He provides an ideal laboratory for the study of a variety of exotic phenomena, such as the emergence of a soft dipole mode that is dominated by transitions into the continuum. In this…
We present an efficient computational approach to perform real-space electronic structure calculations using an adaptive higher-order finite-element discretization of Kohn-Sham density-functional theory (DFT). To this end, we develop an…
The properties of transition metal compounds are largely determined by nontrivial interplay of different degrees of freedom: charge, spin, lattice, but also orbital ones. Especially rich and interesting effects occur in systems with orbital…