A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics
- É. Cancès, B. Mennucci, J. Tomasi
- Physics
- 22 August 1997
We present a new integral equation formulation of the polarizable continuum model (PCM) which allows one to treat in a single approach dielectrics of different nature: standard isotropic liquids,…
The IEF version of the PCM solvation method: an overview of a new method addressed to study molecular solutes at the QM ab initio level
- J. Tomasi, B. Mennucci, É. Cancès
- Chemistry
- 18 May 1999
Numerical Analysis of Nonlinear Eigenvalue Problems
- É. Cancès, R. Chakir, Y. Maday
- Mathematics, Computer ScienceJournal of Scientific Computing
- 11 May 2009
It is shown that under more restrictive assumptions on A, V and f, |λδ−λ| converges to zero as $\|u_{\delta}-u\|_{H^{1}}^{2}$, thus recovering a standard result for linear elliptic eigenvalue problems.
THEORETICAL AND NUMERICAL COMPARISON OF SOME SAMPLING METHODS FOR MOLECULAR DYNAMICS
The purpose of the present article is to compare different phase-space sampling methods, such as purely stochastic methods (Rejection method, Metropolized independence sampler, Importance Sampling),…
Computational quantum chemistry: A primer
- É. Cancès, M. Defranceschi, W. Kutzelnigg, C. Bris, Y. Maday
- Physics
- 2003
A New Approach to the Modeling of Local Defects in Crystals: The Reduced Hartree-Fock Case
- É. Cancès, A. Deleurence, Mathieu Lewin
- Physics
- 21 February 2007
This article is concerned with the derivation and the mathematical study of a new mean-field model for the description of interacting electrons in crystals with local defects. We work with a reduced…
ON THE TIME-DEPENDENT HARTREE–FOCK EQUATIONS COUPLED WITH A CLASSICAL NUCLEAR DYNAMICS
We prove a global-in-time existence and uniqueness result for the Cauchy problem in the setting of some model of Molecular Quantum Chemistry. The model we are concerned with consists of a coupling…
On the convergence of SCF algorithms for the Hartree-Fock equations
The present work is a mathematical analysis of two algorithms, namely the Roothaan and the level-shifting algorithms, commonly used in practice to solve the Hartree-Fock equations. The level-shifting…
Existence of minimizers for Kohn-Sham models in quantum chemistry
- A. Anantharaman, É. Cancès
- Mathematics
- 1 November 2009
ADAPTIVE SIMULATION OF HYBRID STOCHASTIC AND DETERMINISTIC MODELS FOR BIOCHEMICAL SYSTEMS
- A. Alfonsi, É. Cancès, Gabriel Turinici, Barbara Di Ventura, W. Huisinga
- Computer Science
- 1 September 2005
An algorithmic approach for the simulation of hybrid stochastic and deterministic reaction models that allows for adaptive step-size integration of the deterministic equations while at the same time accurately tracing the stochastically reaction events is presented.
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