260 research outputs found
Наноалмазы как идеальные наноносители для циансодежащих цитостатиков
Цианосодержащие цитостатики - новый класс открытых нами лекарств, которые благодаря цианогруппам хорошо закрепляются на наноалмазах, с увеличением активности
The Coupled Electron-Ion Monte Carlo Method
In these Lecture Notes we review the principles of the Coupled Electron-Ion
Monte Carlo methods and discuss some recent results on metallic hydrogen.Comment: 38 pages, 6 figures, Lecture notes for the International School of
Solid State Physics, 34th course: "Computer Simulation in Condensed Matter:
from Materials to Chemical Biology", 20 July-1 August 2005 Erice (Italy). To
appear in Lecture Notes in Physics (2006
Dynamics and Scaling of 2D Polymers in a Dilute Solution
The breakdown of dynamical scaling for a dilute polymer solution in 2D has
been suggested by Shannon and Choy [Phys. Rev. Lett. {\bf 79}, 1455 (1997)].
However, we show here both numerically and analytically that dynamical scaling
holds when the finite-size dependence of the relevant dynamical quantities is
properly taken into account. We carry out large-scale simulations in 2D for a
polymer chain in a good solvent with full hydrodynamic interactions to verify
dynamical scaling. This is achieved by novel mesoscopic simulation techniques
Tuber borchii fruit body: 2-dimensional profile and protein identification
The formation of the fruit body represents the final phase of the ectomycorrhizal fungus T. borchii life cycle. Very little is known concerning the molecular and biochemical processes involved in the fructification phase. 2-DE maps of unripe and ripe ascocarps revealed different protein expression levels and the comparison of the electropherograms led to the identification of specific proteins for each developmental phase. Associating micropreparative 2-DE to microchemical approaches, such as N-terminal sequencing and 2-D gel-electrophoresis mass-spectrometry, proteins playing pivotal roles in truffle physiology were identifie
Transition metal oxides using quantum Monte Carlo
The transition metal-oxygen bond appears prominently throughout chemistry and
solid-state physics. Many materials, from biomolecules to ferroelectrics to the
components of supernova remnants contain this bond in some form. Many of these
materials' properties strongly depend on fine details of the TM-O bond and
intricate correlation effects, which make accurate calculations of their
properties very challenging. We present quantum Monte Carlo, an explicitly
correlated class of methods, to improve the accuracy of electronic structure
calculations over more traditional methods like density functional theory. We
find that unlike s-p type bonding, the amount of hybridization of the d-p bond
in TM-O materials is strongly dependant on electronic correlation.Comment: 20 pages, 4 figures, to appear as a topical review in J. Physics:
Condensed Matte
Grid of Lya radiation transfer models for the interpretation of distant galaxies
Lya is a key diagnostic for numerous observations of distant star-forming
galaxies. It's interpretation requires, however, detailed radiation transfer
models. We provide an extensive grid of 3D radiation transfer models simulating
the Lya and UV continuum radiation transfer in the interstellar medium of
star-forming galaxies. We have improved our Monte Carlo MCLya code, and have
used it to compute a grid of 6240 radiation transfer models for homogeneous
spherical shells containing HI and dust surrounding a central source. The
simulations cover a wide range of parameter space. We present the detailed
predictions from our models including in particular the Lya escape fraction
fesc, the continuum attenuation, and detailed Lya line profiles. The Lya escape
fraction is shown to depend strongly on dust content, but also on other
parameters (HI column density and radial velocity). The predicted line profiles
show a great diversity of morphologies ranging from broad absorption lines to
emission lines with complex features. The results from our simulations are
distributed in electronic format. Our models should be of use for the
interpretation of observations from distant galaxies, for other simulations,
and should also serve as an important base for comparison for future, more
refined, radiation transfer models.Comment: Accepted for publication in Astronomy & Astrophysics. Results from
simulations available at http://obswww.unige.ch/sf
Path Integral Monte Carlo Simulation of the Low-Density Hydrogen Plasma
Restricted path integral Monte Carlo simulations are used to calculate the
equilibrium properties of hydrogen in the density and temperature range of
and . We test the accuracy of the pair density matrix and
analyze the dependence on the system size, on the time step of the path
integral and on the type of nodal surface. We calculate the equation of state
and compare with other models for hydrogen valid in this regime. Further, we
characterize the state of hydrogen and describe the changes from a plasma to an
atomic and molecular liquid by analyzing the pair correlation functions and
estimating the number of atoms and molecules present.Comment: 12 pages, 21 figures, submitted for Phys. Rev.
The Path Integral Monte Carlo Calculation of Electronic Forces
We describe a method to evaluate electronic forces by Path Integral Monte
Carlo (PIMC). Electronic correlations, as well as thermal effects, are included
naturally in this method. For fermions, a restricted approach is used to avoid
the ``sign'' problem. The PIMC force estimator is local and has a finite
variance. We applied this method to determine the bond length of H and the
chemical reaction barrier of H+HH+H. At low
temperature, good agreement is obtained with ground state calculations. We
studied the proton-proton interaction in an electron gas as a simple model for
hydrogen impurities in metals. We calculated the force between the two protons
at two electronic densities corresponding to Na () and Al
() using a supercell with 38 electrons. The result is compared to
previous calculations. We also studied the effect of temperature on the
proton-proton interaction. At very high temperature, our result agrees with the
Debye screening of electrons. As temperature decreases, the Debye theory fails
both because of the strong degeneracy of electrons and most importantly, the
formation of electronic bound states around the protons.Comment: 18 pages, 10 figure
Variational Density Matrix Method for Warm Condensed Matter and Application to Dense Hydrogen
A new variational principle for optimizing thermal density matrices is
introduced. As a first application, the variational many body density matrix is
written as a determinant of one body density matrices, which are approximated
by Gaussians with the mean, width and amplitude as variational parameters. The
method is illustrated for the particle in an external field problem, the
hydrogen molecule and dense hydrogen where the molecular, the dissociated and
the plasma regime are described. Structural and thermodynamic properties
(energy, equation of state and shock Hugoniot) are presented.Comment: 26 pages, 13 figures. submitted to Phys. Rev. E, October 199
Free energy of the Fr\"ohlich polaron in two and three dimensions
We present a novel Path Integral Monte Carlo scheme to solve the Fr\"ohlich
polaron model. At intermediate and strong electron-phonon coupling, the polaron
self-trapping is properly taken into account at the level of an effective
action obtained by a preaveraging procedure with a retarded trial action. We
compute the free energy at several couplings and temperatures in three and two
dimensions. Our results show that the accuracy of the Feynman variational upper
bound for the free energy is always better than 5% although the thermodynamics
derived from it is not correct. Our estimates of the ground state energies
demonstrate that the second cumulant correction to the variational upper bound
predicts the self energy to better than 1% at intermediate and strong coupling.Comment: RevTeX 7 pages 3 figures, revised versio
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