Markus Holzmann

Finite-size error in many-body simulations with long-range interactions.

We discuss the origin of the finite-size error of the energy in many-body simulation of systems of charged particles and we propose a correction based on the random-phase approximation at long wavelengths. The correction is determined mainly by the collective charge oscillations of the interacting system. Finite-size corrections, both on kinetic and potential energy, can be calculated within a single simulation. Results are presented for the electron gas and silicon.

Backflow correlations for the electron gas and metallic hydrogen

We justify and evaluate backflow three-body wave functions for a two-component system of electrons and protons. Based on the generalized Feynman-Kacs formula, many-body perturbation theory, and band structure calculations, we analyze the use and the analytical form of the backflow function from different points of view. The resulting wave functions are used in variational and diffusion Monte Carlo calculations of the electron gas and of solid and liquid metallic hydrogen. For the electron gas, the purely analytic backflow and three-body form gives lower energies than those of previous calculations. For bcc hydrogen, analytical and optimized backflow-three-body wave functions lead to energies nearly as low as those from using local density approximation orbitals in the trial wave function. However, compared to wave functions constructed from density functional solutions, backflow wave functions have the advantage of only few parameters to estimate, the ability to include easily and accurately electron-electron correlations, and that they can be directly generalized from the crystal to a disordered liquid of protons.

Coupled electron-ion monte carlo calculations of dense metallic hydrogen.

We present an efficient new Monte Carlo method which couples path integrals for finite temperature protons with quantum Monte Carlo calculations for ground state electrons, and we apply it to metallic hydrogen for pressures beyond molecular dissociation. We report data for the equation of state for temperatures across the melting of the proton crystal. Our data exhibit more structure and higher melting temperatures of the proton crystal than do Car-Parrinello molecular dynamics results. This method fills the gap between high temperature electron-proton path integral and ground state diffusion Monte Carlo methods and should have wide applicability.

Ab initio high-energy excitonic effects in graphite and graphene

We present ab initio many-body calculations of the optical absorption in bulk graphite, graphene and bilayer of graphene. Electron-hole interaction is included solving the Bethe-Salpeter equation on top of a GW quasiparticle electronic structure. For all three systems, we observe strong excitonic effects at high energy, well beyond the continuum of

Bose-Einstein transition in a dilute interacting gas

\pi \to \pi^*

Kosterlitz-Thouless Transition of the Quasi-Two-Dimensional Trapped Bose Gas

transitions. In graphite, these affect the onset of

Nonanalytic Dependence of the Transition Temperature of the Homogeneous Dilute Bose Gas on Scattering Length

\sigma \to \sigma^*

Equilibrium state of a trapped two-dimensional Bose gas

transitions. In graphene, we predict an excitonic resonance at 9 eV arising from a background continuum of dipole forbidden transitions. In the graphene bilayer, the resonance is slightly shifted to 9.8 eV. Our results for graphite are in good agreement with experiments.

Momentum Distribution and Renormalization Factor in Sodium and the Electron Gas

Abstract:We study the effects of repulsive interactions on the critical density for the Bose-Einstein transition in a homogeneous dilute gas of bosons. First, we point out that the simple mean field approximation produces no change in the critical density, or critical temperature, and discuss the inadequacies of various contradictory results in the literature. Then, both within the frameworks of Ursell operators and of Greens functions, we derive self-consistent equations that include correlations in the system and predict the change of the critical density. We argue that the dominant contribution to this change can be obtained within classical field theory and show that the lowest order correction introduced by interactions is linear in the scattering length, a, with a positive coefficient. Finally, we calculate this coefficient within various approximations, and compare with various recent numerical estimates.

Exchange-correlation energy for the three-dimensional homogeneous electron gas at arbitrary temperature

We use quantum Monte Carlo methods to compute the density profile, the nonclassical moment of inertia, and the condensate fraction of an interacting quasi-two-dimensional trapped Bose gas with up to N ~ 5 x 10(5) atoms and parameters closely related to recent experiments. We locate the Kosterlitz-Thouless temperature T(KT) and discuss intrinsic signatures of the onset of superfluidity in the density profile. Below T(KT), the condensate fraction is macroscopic even for our largest systems and decays only slowly with system size. We show that the thermal population of excited states in the transverse direction changes the two-dimensional density profile noticeably in both the normal and the superfluid phase.