4 papers
Thermal transport in isotopically disordered carbon nanotubes
Gabriel Stoltz, Michele Lazzeri, Francesco Mauri
We present a study of the phononic thermal conductivity of isotopically disordered carbon nanotubes. In particular, the behavior of the thermal conductivity as a function of the sy…
Sampling constraints in average: The example of Hugoniot curves
Jean-Bernard Maillet, Gabriel Stoltz
We present a method for sampling microscopic configurations of a physical system distributed according to a canonical (Boltzmann-Gibbs) measure, with a constraint holding in averag…
Local Exchange Potentials for Electronic Structure Calculations
Eric Cances, Gabriel Stoltz, Gustavo E. Scuseria +2
The Hartree-Fock exchange operator is an integral operator arising in the Hartree-Fock method and replaced by a multiplicative operator (a local potential) in Kohn-Sham density fun…
Long-time convergence of an Adaptive Biasing Force method
Tony Lelievre, Felix Otto, Mathias Rousset +1
We propose a proof of convergence of an adaptive method used in molecular dynamics to compute free energy profiles. Mathematically, it amounts to studying the long-time behavior of…