Related papers: All-electron density functional calculations for e…
Recent advances in continuum embedding models have enabled the incorporation of solvent and electrolyte effects into density functional theory (DFT) simulations of material surfaces, significantly benefiting electrochemistry, catalysis, and…
For more than three decades, clear discrepancies have existed between spin densities in momentum space revealed by Magnetic Compton scattering experiments and theoretical calculations based on density functional theory (DFT). Here by making…
The interaction between a central qubit spin and a surrounding bath of spins is critical to spin-based solid state quantum sensing and quantum information processing. Spin-bath interactions are typically strongly anisotropic, and rapid…
Density functional methods have been applied to calculate the quadrupole splitting of a series of iron(II) spin crossover complexes. Experimental and calculated values are in reasonable agreement. In one case spin-orbit coupling is…
Accurate prediction of muon hyperfine constants is useful for interpreting muon spin spectroscopy data, yet standard methods such as density functional theory (DFT) compute muon-electron pair density functions, and thus hyperfine constants,…
Electromagnetic interactions serve as essential probes for studying and testing our understanding of the atomic nucleus, as they reveal emergent properties across the nuclear chart. We analyse their corresponding observables, which relate…
A structural model of hydrogenated amorphous silicon containing an isolated dangling bond is used to investigate the effects of electron interactions on the electronic level splittings, localization of charge and spin, and fluctuations in…
In this work, we generalize the local spin analysis of Clark and Davidson [J. Chem. Phys. 115(16), 7382 (2001)] for the partitioning of the expectation value of the molecular spin square operator, $\langle S^2 \rangle$, into atomic…
SERF magnetometers based on dense ensembles of alkali-metal spins are precision quantum sensors that hold the record of measured and projected sensitivity to magnetic fields, in the $\mu\textrm{G}-\textrm{mG}$ range. At geomagnetic fields…
We use spin-density functional theory to obtain novel expressions for the charge and spin local-field factors of an electron gas in terms of its electron-pair structure factors. These expressions (i) satisfy the compressibility and spin…
New energy-density functionals (EDFs) inspired by effective-field theories (EFTs) have been recently proposed. The present work focuses on three of such functionals which were developed to produce satisfactory equations of state for nuclear…
We investigate interactions between the proton spin, the deuteron spin, and the orbital angular momentum in the electronic ground state of the HD molecule. These interactions lead to hyperfine splittings of molecular energy levels. Our…
Multicomponent density functional theory (DFT) enables the consistent quantum mechanical treatment of both electrons and protons. A major challenge has been the design of electron-proton correlation functionals that produce even…
We derive an exact representation of the exchange-correlation energy within density functional theory (DFT) which spawns a class of approximations leading to correct long-range asymptotic behavior. In what amounts to be the simplest…
We revisit the electronic structure of Ni, using the density functional theory (DFT) and dynamical mean-field theory (DMFT) for the theoretical description of its electronic structure properties along with finite-temperature magnetism. Our…
In order to obtain a reasonably accurate and easily implemented approach to many-electron calculations, we will develop a new Density Functional Theory (DFT). Specifically, we derive an approximation to electron density, the first term of…
In modeling low-dimensional electronic nanostructures, the evaluation of the electron-electron interaction is a challenging task. Here we present an accurate and practical density-functional approach to the two-dimensional many-electron…
This is a comprehensive review of the strong-interaction limit of density functional theory. It covers the derivation of the limiting strictly correlated electrons (SCE) functional from exact Hohenberg-Kohn DFT, basic aspects of SCE physics…
We review recent theoretical developments about the role of spins, electron-electron interactions, and spin-orbit coupling in metal nanoparticles and semiconductor quantum dots. For a closed system, in the absence of spin-orbit coupling or…
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…