Quantum Lunch: The diatomic repulsion in reduced Hartree-Fock Theory – University of Copenhagen

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QMath > Events > Quantum Lunch > w 41 Anton Samojlow

Quantum Lunch: The diatomic repulsion in reduced Hartree-Fock Theory

Speaker: Anton Samojlow from QMATH

Title: The diatomic repulsion in reduced Hartree-Fock Theory

Abstract:
Consider the homonuclear diatomic Born-Oppenheimer curve D(Z,R)=  E(Z,R) – 2 E(Z), where E(Z,R) is the energy of a neutral molecule with two nuclei (charge Z each and nuclear separation R) while E(Z) is the energy of a single neutral atom with nuclear charge Z. It has been conjectured (see https://arxiv.org/abs/1601.00497) that the large-Z asymptotic of D(Z,R) is, for small R, determined by the corresponding value in Thomas-Fermi theory. We will discuss a proof of this conjecture for a simplified Hartree-Fock model where the exchange term is neglected.