Related papers: Impact of the Electron Density on the Fixed-Node E…
Magnetic neutron scattering measures spin-spin correlations giving information about the long-range spin order as well as the shape of the spin density in magnetic materials. Similarly, detailed first principles calculations directly…
We use a Jastrow-Slater wave function with an elliptical Fermi sea to describe the nematic state of the two-dimensional electron gas in a magnetic field and the Monte Carlo method to calculate a variational energy upper bound. These energy…
Nuclear effect in the neutrino-nucleus charged-Current inelastic scattering process is studied by analyzing the CCFR and NuTeV data. Structure functions $F_2(x,Q^2)$ and $xF_3(x,Q^2)$ as well as differential cross sections are calculated by…
We develop an ensemble density functional theory for the fractional quantum Hall effect using a local density approximation. Model calculations for edge reconstructions of a spin-polarized quantum dot give results in good agreement with…
We find an unexpected scaling in the correlation energy of artificial atoms, i.e., harmonically confined two-dimensional quantum dots. The scaling relation is found through extensive numerical examinations including Hartree-Fock,…
Density matrix perturbation theory [Niklasson and Challacombe, Phys. Rev. Lett. 92, 193001 (2004)] is generalized to canonical (NVT) free energy ensembles in tight-binding, Hartree-Fock or Kohn-Sham density functional theory. The canonical…
We study several aspects of the recently introduced fixed-phase spin-orbit diffusion Monte Carlo (FPSODMC) method, in particular, its relation to the fixed-node method and its potential use as a general approach for electronic structure…
Finite nuclear size (FNS) effects on the magnetic-dipole hyperfine splitting in muonic hydrogenlike ions are investigated within a fully relativistic Dirac framework. The FNS contribution is quantified through the correction factor…
We present two improvements to the tight-binding approximation of time-dependent density functional theory (TD-DFTB): Firstly, we add an exact Hartree-Fock exchange term, which is switched on at large distances, to the ground state…
A paramount goal in the field of nuclear physics is to unify ab-initio treatments of bound and unbound states. The position-space quantum Monte Carlo (QMC) methods have a long history of successful bound state calculations in light systems…
A model recently introduced for diluted magnetic semiconductors by Berciu and Bhatt (PRL 87, 107203 (2001)) is studied with a Monte Carlo technique, and the results are compared to Hartree-Fock calculations. For doping rates close to the…
Electron scattering provides a powerful tool to determine charge distributions and transition densities of nuclei. This tool will soon be available for short-lived neutron-rich nuclei. [Purpose] Beyond mean-field methods have been…
The effect of doping in Si3N4 membranes on the secondary electron yield is investigated using Monte Carlo simulations of the electron-matter interactions. The effect of the doping level of silicon doping and the effect of the distribution…
Accuracy of the fixed-node diffusion Monte Carlo (FN-DMC) depends on the node location of the best available trial state $\Psi_T$. The practical FN-DMC approaches available for large systems rely on compact yet effective $\Psi_T$s…
Density functional theory (DFT), one of the most widely utilized methods available to computational chemistry, fails to describe systems with statically correlated electrons. To address this shortcoming, in previous work we transformed DFT…
We study the static screening in a Hubbard-like model using fixed-node diffusion Monte Carlo. We find that the random phase approximation is surprisingly accurate even for metallic systems close to the Mott transition. As a specific…
Converged approximate density functional calculations usually do not bind anions, due to large self-interaction error. But Hartree-Fock calculations have no such prob- lem, producing negative HOMO energies. A recently proposed scheme for…
We study the effect of the tensor correlation in the alpha clustering in 8Be. We take as the wave function of the alpha particle the one calculated by the charge- and parity-projected Hartree- Fock method, which was proposed by us recently.…
An electron density functional approach for the calculation of the nuclear multipole moments is presented. The electronic matrix elements entering the experimentally observed hyperfine electron-nucleus interaction constants in atoms are…
The interaction and exchange-correlation contributions to the ground-state energy of an arbitrary many-electron system can be obtained from a spherical average of the wavevector-dependent diagonal structure factor (SF). We model the…