Quantum Monte-Carlo calculations and possible impact on angle resolved photoemission spectroscopy

Schattke, W.
May 2000
AIP Conference Proceedings;2000, Vol. 514 Issue 1, p57
Academic Journal
Quantum Monte-Carlo calculations for the ground state are well established, and a few work exists already on excited states. For the purpose of band structure investigations with angle resolved photoemission further development with respect to excitation and transport is still necessary on a Monte-Carlo basis to take full advantage of its many-body capacity and to generalize the one-step model of photoemission. As a surface sensitive technique the method has especially to address to surface systems. © 2000 American Institute of Physics.


Related Articles

  • Hard-sphere mixtures near a hard wall. Tan, Ziming; Marconi, Umberto Marini Bettolo; van Swol, Frank; Gubbins, Keith E. // Journal of Chemical Physics;4/1/1989, Vol. 90 Issue 7, p3704 

    We report a study of hard-sphere mixtures of different sizes near a hard wall using both the Monte Carlo method and density functional theory. The theory is based on a semiempirical free-energy functional for an inhomogeneous hard-sphere mixture and is similar to that developed by Tarazona for...

  • Monte Carlo simulations with first-principles energies. Martins, Jose´ Luı´s; Pacheco, J. M. // AIP Conference Proceedings;2001, Vol. 577 Issue 1, p166 

    We present a method to perform efficiently Monte Carlo simulations for molecules with total energies calculated from first principles density functional theory using a gaussian basis set. It relies on the strong coupling between the Monte Carlo algorithm and the structure of the first principles...

  • Density functional and Monte Carlo studies of sulfur. I. Structure and bonding in S[sub n] rings and chains (n=2–18). Jones, R. O.; Ballone, P. // Journal of Chemical Physics;5/22/2003, Vol. 118 Issue 20, p9257 

    Density functional calculations have been performed for ring isomers of sulfur with up to 18 atoms, and for chains with up to ten atoms. There are many isomers of both types, and the calculations predict the existence of new forms. Larger rings and chains are very flexible, with numerous local...

  • A comparison of density functional and integral equation theories vs Monte Carlo simulations for.... Segura, Chad J.; Vakarin, Eduard V. // Journal of Chemical Physics;3/22/1998, Vol. 108 Issue 12, p4837 

    Compares the perturbation density functional (DF) and integral equation (IE) theories with the Monte Carlo simulations for hard sphere associating fluids. Description of the DF and IE theories; Profiles of monomers for the DF theory; Factors affecting the accuracy of DF and IE theories.

  • The direct correlation functions and bridge functions for hard spheres near a large hard sphere. Henderson, Douglas; Chan, Kwong-yu; Degrève, Léo // Journal of Chemical Physics;10/15/1994, Vol. 101 Issue 8, p6975 

    The recent Monte Carlo data of Degrève and Henderson for the density profiles of hard spheres near a large hard sphere are used to obtain direct correlation functions and bridge functions for this system both directly, using the Ornstein–Zernike relation and an approximation, due to...

  • Monte Carlo density functional theory of nonuniform polymer melts. Yethiraj, Arun; Woodward, Clifford E. // Journal of Chemical Physics;4/1/1995, Vol. 102 Issue 13, p5499 

    A theory for nonuniform polymer melts is presented, which combines density functional theory with Monte Carlo methods. The theory treats the ideal gas functional exactly via a single chain simulation and uses the weighted density approximation for the excess free energy functional. The bulk...

  • Monte Carlo, density functional theory, and Poisson–Boltzmann theory study of the structure of an electrolyte near an electrode. Boda, Dezso¨; Fawcett, W. Ronald; Henderson, Douglas; Sokołowski, Stefan // Journal of Chemical Physics;4/22/2002, Vol. 116 Issue 16, p7170 

    Monte Carlo (MC) and density functional theory (DFT) results are reported for an electrolyte, consisting of charged hard spheres of diameter 3 Ã… with the solvent modeled as a dielectric continuum, near a charged flat uniformly charged electrode. These results are more interesting than the...

  • Equilibrium charge distribution on weak polyelectrolytes. Berghold, Gerd; van der Schoot, Paul; Seidel, Christian // Journal of Chemical Physics;11/15/1997, Vol. 107 Issue 19, p8083 

    Studies the non-uniform equilibrium charge distribution on weak polyelectrolytes using density functional theory and Monte Carlo simulations. Agreement between linearized density functional theory and simulation data for rigid rods.

  • Density functional theory and Monte Carlo simulations for hard sphere fluids in square and rectangular channels. Jagannathan, Kamakshi; Yethiraj, Arun // Journal of Chemical Physics;4/1/2002, Vol. 116 Issue 13, p5795 

    The density distribution of hard spheres in square and rectangular channels is studied using density functional theory and grand canonical ensemble Monte Carlo simulations. The theory uses the weighted density approximation for the excess Helmholtz free energy functional with the Curtin-Ashcroft...


Read the Article


Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics