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The flat plane condition is the union of two exact constraints in electronic structure theory: i) energetic piecewise linearity with fractional electron removal or addition and ii) invariant energetics with change in electron spin in a half…
The sequence of ground state energy density at finite size, e_{L}, provides much more information than usually believed. Having at disposal e_{L} for short lattice sizes, we show how to re-construct an approximate quasi-particle dispersion…
We analyze the structure of the Fundamental Measure Theory for the free energy density functional of hard sphere mixtures. A comparative study of the different versions of the theory, and other density functional approaches, is done in…
We have performed density functional theory (DFT) calculations using the linearized augmented plane wave method (LAPW) with the local density approximation (LDA) functional to study the electronic structure of the iron-based superconductor…
Single particle cryo-electron microscopy has become a critical tool in structural biology over the last decade, able to achieve atomic scale resolution in three dimensional models from hundreds of thousands of (noisy) two-dimensional…
We present an efficient algorithm for the all-electron periodic Coulomb matrix based on the Ewald summation combined with the Fourier-transformed Coulomb method. The short-range contributions involving compact densities are evaluated in…
Donor spin in silicon have achieved record values of coherence times and single-qubit gate fidelities. The next stage of development involves demonstrating high-fidelity two-qubit logic gates, where the most natural coupling is the exchange…
We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured by means of a local impurity model using various choices of…
We make a gradient correction to a new local density approximation form of positron-electron correlation. Then the positron lifetimes and affinities are probed by using these two approximation forms based on three electronic-structure…
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…
We present a computationally efficient approach to perform large-scale all-electron density functional theory calculations by enriching the classical finite element basis with compactly supported atom-centered numerical basis functions that…
We present a general multi-component density functional theory in which electrons and nuclei are treated completely quantum mechanically, without the use of a Born-Oppenheimer approximation. The two fundamental quantities in terms of which…
A key to understand how electrons behave in crystalline solids is the band structure that connects the energy of electron waves to their wavenumber (k). Even in the phase of matter with only short-range order (liquid or amorphous solid),…
It has been recently demonstrated that textured closed surfaces which are made out of perfect electric conductors (PECs) can mimic highly localized surface plasmons (LSPs). Here, we propose an effective medium which can accurately model LSP…
We present an accurate and efficient framework for real-space Hubbard-corrected density functional theory. In particular, we obtain expressions for the energy, atomic forces, and stress tensor suitable for real-space finite-difference…
The study of inclusive semileptonic decays of $B$ mesons is analyzed from the viewpoint of probing hadron structure and strong interactions. General formulas for the differential decay rates are given in terms of the structure functions in…
The structural and electronic properties of the wurtzite phase of the InAs and GaAs compounds are, for the first time, studied within the framework of Density Functional Theory (DFT). We used the full-potential linearized augmented plane…
Localized basis ab initio molecular dynamics simulation within the density functional framework has been used to generate realistic configurations of amorphous silicon carbide (a-SiC). Our approach consists of constructing a set of smart…
Closed analytical expressions for scattering intensity and other global structure factors are derived for a new solvable model of polydisperse sticky hard spheres. The starting point is the exact solution of the ``mean spherical…
This paper deals with the asymptotic behavior and FEM error analysis of a class of strongly damped wave equations using a semidiscrete finite element method in spatial directions combined with a finite difference scheme in the time…