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The electronic structure, magnetic moment, and volume collapse of MnO under pressure are obtained from four different correlated band theory methods; local density approximation + Hubbard U (LDA+U), pseudopotential self-interaction…
We study the discovery potential for heavy axion-like particles (ALPs) and the perspectives for determining their coupling properties at a muon collider. Focusing on their couplings to the Standard Model (SM) gauge bosons $\gamma, Z,…
We present a simplified density functional theory (DFT) method to com- pute vertical electron and hole attachment energies to frontier orbitals of molecules absorbed on insulating films supported by a metal substrate. The adsorbate and the…
A detailed exploration of the $f$-atomic orbital occupancy space for UO$_2$ is performed using a first principles approach based on density functional theory (DFT), employing a full hybrid functional within a systematic basis set.…
Motivated by recent progress in the realization of artificial gauge fields and $SU(N)$ Mott insulators using alkaline-earth-like atoms in optical lattices, we develop an unbiased $SU(N)$ real-space dynamical mean-field theory (DMFT)…
We present a new analysis of the electron capture mechanism in polar molecules, based on von Neumann's theory of self-adjoint extensions. Our analysis suggests that it is theoretically possible for polar molecules to form bound states with…
Density functional theory (DFT) based modeling of electronic excited states is of importance for investigation of the photophysical/photochemical properties and spectroscopic characterization of large systems. The widely used linear…
Large atomic-orbital (AO) basis sets of at least triple and preferably quadruple-zeta (QZ) size are required to adequately converge Kohn-Sham density functional theory (DFT) calculations towards the complete basis set limit. However,…
We perform a theoretical study of the electronic structure and magnetic properties of the prototypical magnetic MAX-phase Mn$_2$GaC with the main focus given to the origin of magnetic interactions in this system. Using the density…
The aim of the paper is to contribute to reaching a deeper understanding of the formation of relativistic effects in altermagnets. The focus of the paper is on the phenomena of weak ferromagnetism (WFM) and relativistic DFT calculations…
In the strong field molecular tunneling ionization theory of Tong et al. [Phys. Rev. A 66, 033402 (2002)], the ionization rate depends on the asymptotic wavefunction of the molecular orbital from which the electron is removed. The orbital…
Computing momentum-dependent susceptibilities in the dynamical mean-field theory (DMFT) requires solving the Bethe-Salpeter equation, which demands large computational cost. Exploiting the strong-coupling feature of local fluctuations, we…
Semileptonic decays of $D$ and $D_s$ mesons into orbitally and radially excited strange and light mesons are studied in detail within the framework of the relativistic quark model based on the quasipotential approach and quantum…
We use density functional theory to explore the possibility of making the semiconducting transition-metal dichalcogenide MoS$_2$ ferromagnetic by introducing holes into the narrow Mo $d$ band that forms the top of the valence band. In the…
The twin issues of the nature of the normal state and competing order(s) in the iron arsenides are central to understanding their unconventional, high-Tc superconductivity. We use a combination of transport anisotropy measurements on…
We present recent advances in Density Functional Theory (DFT) for applications to the field of quantum transport, with particular emphasis on transport through strongly correlated systems. We review the foundations of the popular…
This resonance is similar in character to other resonances in atomic physics. It is parameterized by its energy and its lifetime. A numerical discretization technique, the mapped Fourier grid method (MFG) is extended to the Dirac equation…
Stochastic and mixed stochastic-deterministic density functional theory (DFT) are promising new approaches for the calculation of the equation-of-state and transport properties in materials under extreme conditions. In the intermediate warm…
We have computed the correlated electronic structure of FeSe and its dependence on the A1g mode versus compression. Using the self-consistent density functional theory - dynamical mean field theory (DFT-DMFT) with continuous time quantum…
The combination of density functional theory with dynamical mean-field theory (DFT+DMFT) has become a powerful first-principles approach to tackle strongly correlated materials in condensed matter physics. The wide use of this approach…