6 papers
Nuclear motion is classical
Irmgard Frank
The notion from ab-initio molecular dynamics simulations that nuclear motion is best described by classical Newton dynamics instead of the time-dependent Schr{ö}dinger equation is…
The chemistry induced by mechanical load
Irmgard Frank
Results in the field of mechanochemistry are summarized. For example under mechanical load often a solvolysis is observed instead of a simple homolytic bond rupture. Also a mechani…
On the Classical Description of Nuclear Motion
Irmgard Frank
Severe methodological and numerical problems of the traditional quantum mechanical approach to the description of molecular systems are outlined. To overcome these, a simple altern…
Car-Parrinello Molecular Dynamics With A Sinusoidal Time-Dependent Potential Field
Tobias Alznauer, Irmgard Frank
We solve the problem of applying an external field in periodic boundary conditions by choosing a sine potential. We present an implementation in the Car-Parrinello molecular dynami…
Car-Parrinello Simulation of the Reaction of Aluminium with Oxygen
Marius Schulte, Irmgard Frank
We present Car-Parrinello molecular dynamics simulations of the initial reaction steps leading to an inert oxide layer on aluminium. The mechanism of the reaction of the aluminium…
Restricted Open-Shell Kohn-Sham Theory IV: Expressions for N Unpaired Electrons
Marius Schulte, Irmgard Frank
We present an energy expression for restricted open-shell Kohn-Sham theory for N unpaired electrons and single-electron operators for all multiplets formed from up to five unpaired…