This minitutorial explains some basic mathematical aspects of the derivation of numerical methods in computational chemistry based on the level of theory of quantum mechanics. The lecture is typically addressed to PhD-students and Post-docs or, in general, to researchers that aim to gain mathematical insight in the derivation and mathematical foundation of those methods. We will quickly recapitulate the derivation of the electronic Schrödinger equation and provide an introduction to the Hartree-Fock model stressing the mathematical structure. We then present the current discretization strategies of the Hatree-Fock model and, subject to the remaining time, we will further elaborate on the mathematical foundation of the density functional theory. This minitutorial is based on a lecture series available at which also provides complementary information.
MT1 Minitutorial on Mathematical Aspects of Computational Quantum Chemistry - Part I of II
MT2 Minitutorial on Mathematical Aspects of Computational Quantum Chemistry - Part II of II