Related papers: Spin-state Gaps and Self-Interaction-Corrected Den…
One-dimensional multi-component Fermi or Bose systems with strong zero-range interactions can be described in terms of local exchange coefficients and mapping the problem into a spin model is thus possible. For arbitrary external confining…
We review our recent theoretical results for mesoscopic fluctuations of the local density of states in the presence of electron-electron interaction. We focus on the two specific cases: (i) a vicinity of interacting critical point…
We present calculations of magnetic exchange interactions and critical temperature T_c in Mn:GaAs, Cr:GaAs and Cr:GaN. The local spin density approximation is combined with a linear-response technique to map the magnetic energy onto a…
Recent scanning tunneling microscopy measurements of the proximity effect in Au/La$_{2-x}$Sr$_{x}$CuO$_{4}$ and La$_{1.55}$Sr$_{0.45}$CuO$_{4}$/La$_{2-x}$Sr$_{x}$CuO$_{4}$ bilayers showed a proximity-induced pseudogap [Yuli et al., Phys.…
A first-principles theory of resonant magnetic scattering of x rays is presented. The scattering amplitudes are calculated using a standard time-dependent perturbation theory to second order in the electron-photon interaction vertex. In…
Alkali-metal optically-pumped magnetometers are prone to inaccuracies arising from the overlap of the average F = I + 1/2 and F = I - 1/2 ground-state Zeeman resonances. We employ density-matrix simulations and experiments to investigate…
Spin fluctuations have a substantial influence on the electron and lattice behaviors in magnetic materials, which, however, is difficult to be tracked properly by prevalent first-principles methods. We propose a versatile self-adaptive…
The ground-state energy, electron density, and related properties of ordinary matter can be computed efficiently when the exchange-correlation energy as a functional of the density is approximated semilocally. We propose the first meta-GGA…
We study the local density of states (LDOS) of two-dimensional electrons in the presence of spin-orbit (SO) coupling. Although SO coupling has no effect on the average density of states, it manifests itself in the correlations of the LDOS.…
We have investigated the spin fluctuations and their interplay with lattice instabilities in a layered S=1/2 quantum spin system TiOCl. Our Ti and Cl NMR data demonstrate a pseudo spin-gap behavior below T*=135 K, followed by successive…
The description of electronic exchange--correlation effects is of paramount importance for many applications in physics, chemistry, and beyond. In a recent Letter, Dornheim \textit{et al.} [\textit{Phys. Rev. Lett.}~\textbf{125}, 235001…
We have presented the theory, implementation, and benchmark results for the one-electronic variant of spin-free exact two-component (SFX2C1e) linear response coupled cluster (LRCCSD) theory for static and dynamic polarizabilities of atoms…
We recently showed that the DFT+U approach with a linear-response U yields adiabatic energy differences biased towards high spin [Mariano et al. J. Chem. Theory Comput. 2020, 16, 6755-6762]. Such bias is removed here by employing a…
Pseudogap phenomena of high-T_c cuprates are examined. In terms of AFM (antiferromagnetic) and dSC (d_{x^2-y^2}-wave superconducting) auxiliary fields introduced to integrate out the fermions, the effective action for 2D electron systems…
Calculations in Kohn-Sham density functional theory crucially rely on high-quality approximations for the exchange-correlation (xc) functional. Standard local and semi-local approximations fail to predict the ionization potential (IP) and…
We discuss various ways to handle self-interaction corrections (SIC) to Density Functional Theory (DFT) calculations. To that end, we use a simple model of few particles in a finite number of states together with a simple zero-range…
We investigate pseudogap phenomena in the unitarity limit of a trapped superfluid Fermi gas. Including effect of strong pairing fluctuations within a $T$-matrix approximation, as well as effects of a harmonic trap within the local density…
Defects in LiFeAs are studied by scanning tunneling microscopy (STM) and spectroscopy (STS). Topographic images of the five predominant defects allow the identification of their position within the lattice. The most commonly observed defect…
We investigate spin systems with extensive degeneracies in the classical ground states due to anisotropic frustrated spin interactions, where the degeneracy is not protected by symmetry. Using spin functional integration, we study the…
DFT-1/2 is an efficient band gap rectification method for density functional theory (DFT) under local density approximation (LDA) or generalized gradient approximation. It was suggested that non-self-consistent DFT-1/2 should be used for…