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Abstract: We present a short introduction to the models in use for the simulation of the evolution of a molecular system in the context of Quantum Chemistry. We explain how these models can provide experts at control theory with interesting topics of investigation, and how control theory can in turn be of great usefulness in the modelling of the laser control of chemical reactions. Some tracks for mathematical investigations are indicated. 1 Introduction Quantum Chemistry aims at understanding the... (Update)
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BibTeX entry: (Update)
@misc{ bris-control,
author = "Claude Le Bris",
title = "Control theory applied to Quantum Chemistry: Some tracks.",
url = "citeseer.ist.psu.edu/lebris00control.html" }
Citations (may not include all citations):34 Quantum Mechanics: non-relativistic theory (context) - Landau, Lifchitz - 1977
33 Thomas-Fermi and related theories of atoms and molecules (context) - Lieb - 1981
24 A time-dependent Born-Oppenheimer approximation - Hagedorn - 1980
23 Density-functional theory of atoms and molecules (context) - Parr, Yang - 1989
22 The art of molecular dynamics simulation (context) - Rapaport - 1995
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21 Understanding molecular simulation (context) - Frenkel, Smit - 1996
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14 Modern quantum chemistry: an introduction to advanced electr.. (context) - Szabo, Ostlund - 1982
12 Solutions of Hartree-Fock equations for Coulomb systems (context) - Lions - 1987
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11 Density functional theory (context) - Dreizler, Gross - 1990
10 The Hartree-Fock theory for Coulomb systems (context) - Lieb, Simon - 1977
7 Methods of molecular quantum mechanics (context) - McWeeny - 1992
7 Controllability of molecular systems (context) - Ramakrishna - 1995
5 Optimal control of selective vibrational excitation in harmo.. (context) - Shi, Woody et al. - 1988
4 Mathematical Theory of Thermodynamic Limits : Thomas-Fermi t.. (context) - Catto, Le Bris et al. - 1998
4 Optimal control of quantum mechanical systems: existence (context) - Peirce, Dahleh et al. - 1988
3 Laser control of chemical reactions (context) - Brumer, Shapiro - 1995
3 the time-dependent Hartree-Fock equations coupled with a cla.. (context) - Cances, Le Bris - 1999
3 Quantum Mechanical Ab Initio Calculation of the properties o.. (context) - Pisani - 1996
3 Quantum Chemistry (context) - Levine - 1991
2 A rapid monotonically convergent iteration algorithm for qua.. (context) - Zhu, Rabitz - 1998
2 A mathematical investigation of the Car-Parrinello method (context) - Bornemann, Schutte - 1996
2 Electron density theory of atoms and molecules (context) - March - 1989
1 inComputer simulations of biomolecular systems (context) - Field, of et al. - 1993
1 work in preparation (context) - Cances, Le Bris et al.
1 Computational approaches to biochemical reactivity (context) - Naray-Szabo, Warshet - 1997
1 Some recent mathematical contributions to Quantum Chemistry (context) - Cances, Defranceschi et al. - 1999
1 Computing a molecule in its environment : A mathematical vie.. (context) - Defranceschi, Le Bris - 1999
1 Computing a molecule : A mathematical viewpoint (context) - Defranceschi, Le Bris - 1997
1 work in progress (context) - Maday, Turinici
1 Mathematics make molecules dance (context) - Kobayashi - 1998
1 ets d'environnement : une perspective mathematique et numeri.. (context) - Cances, et - 1998
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