The fractal geometry of Hartree-Fock.

The Hartree-Fock method is an important approximation for the ground-state electronic wave function of atoms and molecules so that its usage is widespread in computational chemistry and physics. The Hartree-Fock method is an iterative procedure in which the electronic wave functions of the occupied orbitals are determined. The set of functions found in one step builds the basis for the next iteration step.

Ab Initio Investigation of Nonlinear Mode Coupling in C.

Strong light fields may be used to control molecular structure, thus providing a route to new, light-induced phases of matter. In this context, we present an ab initio molecular dynamics investigation of nonlinear mode coupling in C and show that, under suitable conditions, resonant infrared excitation induces significant structural changes in the system. Surprisingly, exciting the highest-frequency infrared mode at field strengths employed in a recent experiment [Nature 2016, 530, 461-464], we observe no significant structural change.

Sensitivity of nonlinear photoionization to resonance substructure in collective excitation.

Collective behaviour is a characteristic feature in many-body systems, important for developments in fields such as magnetism, superconductivity, photonics and electronics. Recently, there has been increasing interest in the optically nonlinear response of collective excitations. Here we demonstrate how the nonlinear interaction of a many-body system with intense XUV radiation can be used as an effective probe for characterizing otherwise unresolved features of its collective response.