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Concept

Quantum statistical mechanics

Related publications (26)

Improving Performance and Accuracy of Hybrid-Functional Based Molecular Dynamics in Plane Waves

Martin Peter Bircher

The simulation of condensed matter in first principles Molecular Dynamics (FPMD) heavily relies on Kohn-Sham Density Functional Theory (KS-DFT) calculations. The accuracy of such simulations is governed by the reliability of the underlying potential energy ...

EPFL2018

The Bethe Free Energy Allows to Compute the Conditional Entropy of Graphical Code Instances: A Proof From the Polymer Expansion

Nicolas Macris, Marc Vuffray

The main objective of this paper is to explore the precise relationship between the Bethe free energy (or entropy) and the Shannon conditional entropy of graphical error correcting codes. The main result shows that the Bethe free energy associated with a l ...

Ieee-Inst Electrical Electronics Engineers Inc2016

Statistical mechanics of wind wave-induced erosion in shallow tidal basins: Inferences from the Venice Lagoon

Andrea Rinaldo

Wind wave-induced erosional effects are among the chief landscape-forming processes in tidal biomorphodynamics. Wave-driven bottom erosion, in fact, controls the equilibrium elevation and dynamics of subtidal and tidal flat surfaces, and the impact of wave ...

American Geophysical Union2013

Initial or final values for semiclassical evolutions in the Weyl–Wigner representation

David Eduardo Zambrano Ramirez

Initial value representations are constructed to avoid the search for trajectories that are only defined in semiclassical approximations by their boundary conditions. We show how to incorporate these procedures within the full Weyl representation, so that ...

2013

Adaptive conformational sampling based on replicas

Jérémy Curuksu

Computer simulations of biomolecules such as molecular dynamics simulations are limited by the time scale of conformational rearrangements. Several sampling techniques are available to search the multi-minima free energy landscape but most efficient, time- ...

Springer-Verlag2012

Efficient use of accessibility in microRNA target prediction

Jiri Vanicek, Ray Marcel Marin Florez

Considering accessibility of the 3'UTR is believed to increase the precision of microRNA target predictions. We show that, contrary to common belief, ranking by the hybridization energy or by the sum of the opening and hybridization energies, used in curre ...

Oxford University Press2011