Related papers: Density Functional Calculations near Ferromagnetic…
We propose a computational scheme for materials where standard Local Density Approximation (LDA) fails to produce a satisfactory description of excitation energies. The method uses Slater's "transition state" approximation and Wannier…
Here we describe the form of the Asymmetric Superfluid Local Density Approximation (ASLDA), a Density Functional Theory (DFT) used to model the two-component unitary Fermi gas. We give the rational behind the functional, and describe…
Within density-functional theory, the local-density approximation (LDA) correlation functional is typically built by fitting the difference between the near-exact and Hartree-Fock (HF) energies of the uniform electron gas (UEG), together…
By measuring a linear response function directly, such as the dynamic susceptibility, one can understand fundamental material properties. However, a fresh perspective can be offered by studying fluctuations. This can be related back to the…
A quantitatively reliable theoretical description of the dynamics of fluctuations in non-equilibrium is indispensable in the experimental search for the QCD critical point by means of ultra-relativistic heavy-ion collisions. In this work we…
In this contribution we assess the performance of two different exchange-correlation functionals in the first-principle prediction of the lattice thermal conductivity of bulk semiconductors, namely the local density approximation (LDA) and…
$First-principles$ density functional theory computations of electronic structure and local magnetic properties of the non-fluctuating ground state of Ni$_x$Pd$_{1-x}$ alloy system around its quantum critical point $x_c = 0.026$ have been…
The electronic structure and magnetic properties of the strongly correlated material La$_2$O$_3$Fe$_2$Se$_2$ are studied by using both the density function theory plus $U$ (DFT+$U$) method and the DFT plus Gutzwiller (DFT+G) variational…
For the kinetic energy of 1d model finite systems the leading corrections to local approximations as a functional of the potential are derived using semiclassical methods. The corrections are simple, non-local functionals of the potential.…
We develop a semiclassical density functional theory in the context of quantum dots. Coulomb blockade conductance oscillations have been measured in several experiments using nanostructured quantum dots. The statistical properties of these…
We develop a microscopic theory of disorder-induced localization for a quantum particle moving in a fully ionized classical one-component plasma, within the static-fluctuation approximation. The random potential acting on the particle…
We report a novel critical exponent delta=3/2 of magnetization curves M=H^{1/delta} near the ferromagnetic quantum phase transitions of Sr1-xAxRuO3 (A = Ca, La0.5Na0.5, and La), which the mean field theory of the Ginzburg-Landau-Wilson type…
We present the self-consistent implementation of current-dependent (hybrid) meta generalized gradient approximation (mGGA) density functionals using London atomic orbitals. A previously proposed generalized kinetic energy density is…
We present an accurate local density-functional for electronic-structure calculations within the density functional theory (DFT). The functional is derived by analyzing the structure of the standard perturbative expansion of the correlation…
71Ga NQR, magnetization and specific heat measurements have been performed on polycrystalline Ge doped FeGa3 samples. A crossover from an insulator to a correlated local moment metal in the low doping regime and the evolution of itinerant…
We propose a theory of metals at the spin-density wave quantum critical point in spatial dimension $d=2$. We provide a first estimate of the full set of critical exponents (dynamical exponent $z=2.13$, correlation length $\nu =1.02$, spin…
We write equations of motion for density variables that are equivalent to Newtons equations. We then propose a set of trial equations parameterised by two unknown functions to describe the exact equations. These are chosen to best fit the…
We study the effect of site dilution and quantum fluctuations in an antiferromagnetic spin system on a square lattice within the linear spin-wave approximation. By performing numerical diagonalization in real space and finite-size scaling,…
This paper presents a new, non-Gaussian formulation of stochastic gravity by incorporating the higher moments of the fluctuations of the quantum stress energy tensor for a free quantum scalar field in a consistent way. A scheme is developed…
We demonstrate that the thermopower (S) can be used to probe the spin fluctuations (SFs) in proximity to the quantum critical point (QCP) in Fe-based superconductors. The sensitivity of S to the entropy of charge carriers allows us to…