Related papers: Electronic Structure Calculation by First Principl…
Electronic structures of MC where M is the alkali and alkaline earth metals with the rocksalt structure are calculated by full potential density functional codes. We find that the spin magnetic moment in the compounds is mainly contributed…
This paper proposes a novel higher-order multi-scale (HOMS) computational method, which is highly targeted for efficient, high-accuracy and low-computational-cost simulation of hygro-thermo-mechanical (H-T-M) coupling problems in…
We investigate fully self-consistent multiscale quantum-classical algorithms on current generation superconducting quantum computers, in a unified approach to tackle the correlated electronic structure of large systems in both quantum…
Tungsten (W) is considered a leading candidate for structural and functional materials in future fusion energy devices. The most attractive properties of tungsten for magnetic and inertial fusion energy reactors are its high melting point,…
3D kinetic-scale turbulence is studied numerically in the regime where electrons are strongly magnetized (the ratio of plasma species pressure to magnetic pressure is $\beta_e=0.1$ for electrons and $\beta_i=1$ for ions). Such a regime is…
Ab initio electronic structure methods give accurate results for small systems, but do not scale well to large systems. Chemical insight tells us that molecular functional groups will behave approximately the same way in all molecules,…
Electronic structures of three superconducting rare-earth iron silicides (Lu;Y;Sc)2Fe3Si5 and non-superconducting Lu2Ru3Si5, adopting a tetragonal crystal structure (P4/mnc), have been calculated employing the full-potential local-orbital…
Theoretical descriptions of the spectrum of electronic excitations in real metals have not yet reached a fully predictive, "first-principles" stage. In this paper we begin by presenting brief highlights of recent progress made in the…
The electronic structure of CoO is studied by resonant inelastic soft X-ray scattering spectroscopy using photon energies across the Co 2p absorption edges. The different spectral contributions from the energy-loss structures are identified…
The evolution of electron correlation in Sr$_{x}$Ca$_{1-x}$VO$_3$ has been studied using a combination of bulk-sensitive resonant soft x-ray emission spectroscopy (RXES), surface-sensitive photoemission spectroscopy (PES), and ab initio…
The large variety of complex electronic structure materials and their alloys, offer highly promising directions for improvements in thermoelectric (TE) power factors (PF). Their electronic structure contains rich features, referred to as…
The multiple scattering theory (MST) is one of the most widely used methods in electronic structure calculations. It features a perfect separation between the atomic configurations and site potentials, and hence provides an efficient way to…
Complex and correlated quantum systems with promise for new functionality often involve entwined electronic degrees of freedom. In such materials, highly unusual properties emerge and could be the result of electron localization. Here, a…
The description of realistic strongly correlated systems has recently advanced through the combination of density functional theory in the local density approximation (LDA) and dynamical mean field theory (DMFT). This LDA+DMFT method is…
Solving the electronic Schr\"odinger equation for strongly correlated systems remains one of the grand challenges in quantum chemistry. Here we demonstrate that Transformer architectures can be adapted to capture the complex grammar of…
In this paper, a multivariate constrained robust M-regression (MCRM) method is developed to estimate shaping coefficients for electricity forward prices. An important benefit of the new method is that model arbitrage can be ruled out at an…
We have used first-principles calculations to study the structural, electronic, and thermodynamic properties of the three known forms of Rh-S chalcogenides: Rh$_2$S$_3$, Rh$_3$S$_4$, and Rh$_{17}$S$_{15}$. Only the first of these materials…
The complexity of condensed matter arises from emergent behaviors that cannot be understood by analyzing individual constituents in isolation. While traditional condensed-matter approaches-developed primarily for ideal crystalline…
Three-dimensional (3D) electronic band structure is fundamental for understanding a vast diversity of physical phenomena in solid-state systems, including topological phases, interlayer interactions in van der Waals materials,…
Ab initio calculation of the electronic properties of materials is a major challenge for solid state theory. Whereas the experience of forty years has proven density functional theory (DFT) in a suitable, e.g. local approximation (LDA) to…