arXiv subjects

Sören Behr

Publications and source records attributed to Sören Behr.

2 recordsLinked to original sources

arXiv2021

Dissociation limit in Kohn-Sham density functional theory

We consider the dissociation limit for molecules of the type $X_2$ in the Kohn-Sham density functional theory setting, where $X$ can be any element with $N$ electrons. We prove that when the two atoms in the system are torn infinitely far apart, the energy of the system convergences to $\min \limits_{α\in [0,N]} \big( I^{X}_α + I^{X}_{2N-α} \big)$, where $I^{X}_α$ denotes the energy of the atom with $α$ electrons surrounding it. Depending on the "strength" of the exchange this minimum might not be equal to the symmetric splitting $2I^{X}_{N}$. We show numerically that for the $H_2$-molecule with Dirac exchange this gives the expected result of twice the energy of a H-atom $2 I^{H}_1$.

math-ph↗

arXiv2016

Extrinsic curvature of codimension one isometric immersions with Hölder continuous derivatives

We prove that if $n$ is even, $(M,g)$ is a compact $n$-dimensional Riemannian manifold whose Pfaffian form is a positive multiple of the volume form, and $y\in C^{1,α}(M;\mathbb{R}^{n+1})$ is an isometric immersion with $n/(n+1)< α\leq 1$, then $y(M)$ is a surface of bounded extrinsic curvature. This is proved by showing that extrinsic curvature, defined by a suitable pull-back of the volume form on the $n$-sphere via the Gauss map, is identical to intrinsic curvature, defined by the Pfaffian form. This latter fact is stated in form of an integral identity for the Brouwer degree of the Gauss map, that is classical for $C^2$ functions, but new for $n>2$ in the present context of low regularity.

math.DG↗