Biomedical subjects

Eric Cancès

Publications and source records attributed to Eric Cancès.

4 recordsLinked to original sources

PubMed2006

An efficient sampling algorithm for variational Monte Carlo.

We propose a new algorithm for sampling the N-body density mid R:Psi(R)mid R:(2)R(3N)mid R:Psimid R:(2) in the variational Monte Carlo framework. This algorithm is based upon a modified Ricci-Ciccotti discretization of the Langevin dynamics in the phase space (R,P) improved by a Metropolis-Hastings accept/reject step. We show through some representative numerical examples (lithium, fluorine, and copper atoms and phenol molecule) that this algorithm is superior to the standard sampling algorithm based on the biased random walk (importance sampling).

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PubMed2006

The electronic ground-state energy problem: a new reduced density matrix approach.

We present here a formulation of the electronic ground-state energy in terms of the second order reduced density matrix, using a duality argument. It is shown that the computation of the ground-state energy reduces to the search of the projection of some two-electron reduced Hamiltonian on the dual cone of N-representability conditions. Some numerical results validate the approach, both for equilibrium geometries and for the dissociation curve of N(2).

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PubMed2004

High-order averaging schemes with error bounds for thermodynamical properties calculations by molecular dynamics simulations.

We introduce high-order formulas for the computation of statistical averages based on the long-time simulation of molecular dynamics trajectories. In some cases, this allows us to significantly improve the convergence rate of time averages toward ensemble averages. We provide some numerical examples that show the efficiency of our scheme. When trajectories are approximated using symplectic integration schemes (such as velocity Verlet), we give some error bounds that allow one to fix the parameters of the computation in order to reach a given desired accuracy in the most efficient manner.

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PubMed2003

Spectral method for the time-dependent Gross-Pitaevskii equation with a harmonic trap.

We study the numerical resolution of the time-dependent Gross-Pitaevskii equation, a nonlinear Schrödinger equation used to simulate the dynamics of Bose-Einstein condensates. Considering condensates trapped in harmonic potentials, we present an efficient algorithm by making use of a spectral-Galerkin method, using a basis set of harmonic-oscillator functions, and the Gauss-Hermite quadrature. We apply this algorithm to the simulation of condensate breathing and scissor modes.

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