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Recently reported van der Waals layered honeycomb rare-earth chalcohalides REChX (RE = rare earth, Ch = chalcogen, and X = halogen) are considered to be promising Kitaev spin liquid (KSL) candidates. The high-quality single crystals of…
Transition-metal atoms with d electrons sometimes form clusters in crystals, which significantly affects the physical properties. Such a cluster formation frequently accompanies a change in the crystal system, leading to the presence of…
Developing high-entropy ceramics (HECs) with ultra-high melting points (Tm) is crucial for their applications in ultra-high-temperature environments. However, related research has seldom been reported. Here, taking high-entropy diborides…
Local distortions of the crystal structure and their influence on the electronic structure, electron-phonon interaction, and superconductivity are theoretically studied in the superconducting high-entropy alloy (HEA)…
Microtubules host dense ultraviolet-absorbing aromatic networks, suggesting an opportunity to engineer their optical response for biotechnology. Here we assess the feasibility of tuning microtubule fluorescence by combining an excitonic…
We develop a method in which the electronic densities of small fragments determined by Kohn-Sham density functional theory (DFT) are embedded using stochastic DFT to form the exact density of the full system. The new method preserves the…
The electronic structure of the molecular compound (TTM-TTP)I_3, which exhibits a peculiar intra-molecular charge ordering, has been studied using multi-configuration ab initio calculations. First we derive an effective Hubbard-type model…
We have developed and implemented a new ab initio code, CERES (Computational Emulator of Rare Earth Systems), completely written in C++11, which is dedicated to the efficient calculation of the electronic structure and magnetic properties…
High-spin states in organic molecules offer promising tuneability for quantum technologies. Photogenerated quartet excitons are an extensively studied platform, but their applications are limited by the absence of optical read-out via…
We investigate the effects of temperature on the properties of the inner crust of a non-accreting neutron star. To this aim, we employ two different treatments: the compressible liquid drop model (CLDM) and the temperature-dependent…
Systematic angle-resolved photoemission spectroscopy (ARPES) experiments have been carried out to investigate the bulk and (100) surface electronic structures of a topological mixed-valence insulator candidate, YbB6. The bulk states of YbB6…
We investigate the feasability of improving the semi-empirical density functional based tight-binding method (DFTB) through a general and transferable many-body repulsive potential for pure silicon using a common machine-learning framework.…
A means to take advantage of molecular similarity to lower the computational cost of electronic structure theory is proposed, in which parameters are embedded into a low-cost, low-level (LL) ab initio theory and adjusted to obtain agreement…
The interplay of electronic interactions and nontrivial topology can give rise to a wealth of exotic quantum states. A notable example is the formation of Wigner crystals driven by strong electron-electron interactions. When these…
A method is developed for generating pseudopotentials for use in correlated-electron calculations. The paradigms of shape and energy consistency are combined and defined in terms of correlated-electron wave-functions. The resulting energy…
Positional polymorphism in solids refers to locally disordered unit cells that, on average, reproduce the high-symmetry structures observed in diffraction experiments. Standard theories of electron-phonon interactions fail to describe the…
Heavy polar diatomic molecules are currently among the most promising probes of fundamental physics. Constraining the electric dipole moment of the electron (eEDM), in order to explore physics beyond the Standard Model, requires a synergy…
We apply moderate-high-energy inelastic neutron scattering (INS) measurements to investigate Yb$^{3+}$ crystalline electric field (CEF) levels in the triangular spin-liquid candidate YbMgGaO$_4$. Three CEF excitations from the ground-state…
Using Cluster Perturbation Theory we calculate Green's functions, quasi-particle energies and topological invariants for interacting electrons on a 2-D honeycomb lattice, with intrinsic spin-orbit coupling and on-site e-e interaction. This…
High entropy materials (HEMs) are of great interest for their mechanical, chemical and electronic properties. In this paper we analyse (TaNbHfTiZr)C, a carbide type of HEM, both in crystalline and amorphous phases, using density functional…