For a DFG-funded project, the group of Computational Mathematics at the Center for Computational Engineering Science invites applicants for a PhD position in the area of scientific computing and/or numerical analysis with focus on eigenvalue problemsfor problems arising in computational chemistry

Requirements:

A master in Applied Mathematics or Mathematics is preferred; Excellent knowledge about numerical analysis and scientific computing, with preference with expertise in the discretisation of partial differential equations and/or eigenvalue problems, as well as good programming skills are expected

Text:

Charge densityPotential created by multipoles at three sites.The charge density is approximated by a set ofpermanent/staticatomic multipoles locatedat the atomic positionsxiwhich we will denote as follows:qpi,μpi,⇥pi,i=1,...,N.Permanent/staticin the sense that if the atomics positions{xi}are given, then the corre-sponding charge density, potential and electric field generated by those multipoles is given,i.e.no ’interaction’ in form of mutual polarisationtakes place and no response to theenvironment is possible.This is an(empirical) approximationof the charge density resulting of the solution to theelectronic Schr ̈odinger equationfor a given configuration of the atomic positions.Charge densityPotential created by multipoles at three sites.The charge density is approximated by a set ofpermanent/staticatomic multipoles locatedat the atomic positionsxiwhich we will denote as follows:qpi,μpi,⇥pi,i=1,...,N.Permanent/staticin the sense that if the atomics positions{xi}are given, then the corre-sponding charge density, potential and electric field generated by those multipoles is given,i.e.no ’interaction’ in form of mutual polarisationtakes place and no response to theenvironment is possible.This is an(empirical) approximationof the charge density resulting of the solution to theelectronic Schr ̈odinger equationfor a given configuration of the atomic positions.COSMO

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