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Complete positivity and the neutral kaon system

Fabio Benatti, roberto Floreanini (1998)

Banach Center Publications

New experiments on neutral K-mesons might turn out to be promising tests of the hypothesis of Complete Positivity in the physics of open quantum systems. In particular, a consistent dynamical description of correlated neutral kaons seems to ask for Complete Positivity.

Computer simulation of the atomic behaviour in condensed phases.

Antoni Giró Roca, Joan Angel Padró (1987)

Qüestiió

Molecular dynamics simulation method for the study of condensed phases of matter is described in this paper. Computer programs for the simulation of atomic motion have been developed. Time-saving techniques, like the cellular method have been incorporated in order to optimize the available computer resources. We have applied this method to the simulation of Argon near its melting point. Differences in the structure, thermodynamic properties and time correlation functions of solid and liquid phases...

Convergence of gradient-based algorithms for the Hartree-Fock equations

Antoine Levitt (2012)

ESAIM: Mathematical Modelling and Numerical Analysis - Modélisation Mathématique et Analyse Numérique

The numerical solution of the Hartree-Fock equations is a central problem in quantum chemistry for which numerous algorithms exist. Attempts to justify these algorithms mathematically have been made, notably in [E. Cancès and C. Le Bris, Math. Mod. Numer. Anal. 34 (2000) 749–774], but, to our knowledge, no complete convergence proof has been published, except for the large-Z result of [M. Griesemer and F. Hantsch, Arch. Rational Mech. Anal. (2011) 170]. In this paper, we prove the convergence of...

Convergence of gradient-based algorithms for the Hartree-Fock equations

Antoine Levitt (2012)

ESAIM: Mathematical Modelling and Numerical Analysis - Modélisation Mathématique et Analyse Numérique

The numerical solution of the Hartree-Fock equations is a central problem in quantum chemistry for which numerous algorithms exist. Attempts to justify these algorithms mathematically have been made, notably in [E. Cancès and C. Le Bris, Math. Mod. Numer. Anal. 34 (2000) 749–774], but, to our knowledge, no complete convergence proof has been published, except for the large-Z result of [M. Griesemer and F. Hantsch, Arch. Rational Mech. Anal. (2011) 170]. In this paper, we prove the convergence of...

Convergence of gradient-based algorithms for the Hartree-Fock equations∗

Antoine Levitt (2012)

ESAIM: Mathematical Modelling and Numerical Analysis

The numerical solution of the Hartree-Fock equations is a central problem in quantum chemistry for which numerous algorithms exist. Attempts to justify these algorithms mathematically have been made, notably in [E. Cancès and C. Le Bris, Math. Mod. Numer. Anal. 34 (2000) 749–774], but, to our knowledge, no complete convergence proof has been published, except for the large-Z result of [M. Griesemer and F. Hantsch, Arch. Rational Mech. Anal. (2011) ...

Converging self-consistent field equations in quantum chemistry – recent achievements and remaining challenges

Konstantin N. Kudin, Gustavo E. Scuseria (2007)

ESAIM: Mathematical Modelling and Numerical Analysis

This paper reviews popular acceleration techniques to converge the non-linear self-consistent field equations appearing in quantum chemistry calculations with localized basis sets. The different methodologies, as well as their advantages and limitations are discussed within the same framework. Several illustrative examples of calculations are presented. This paper attempts to describe recent achievements and remaining challenges in this field.

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