Sentences with phrase «quantum mechanical methods»

Predicting properties of bulk materials and their surfaces using current quantum mechanical methods requires lengthy calculations using supercomputers.

The team expect that their approach will help many others in experimental materials research, because it can give information about materials with a level of precision close to that of quantum mechanical methods, but simultaneously can make use of thousands of atoms and long simulation times.

In computer simulations, these measurements are typically captured with a quantum mechanical method called Time Dependent Density Functional Theory (TDDFT).

Not exact matches

«New method for quantum - mechanical swapping of positions.»

Even back then, explains Marzari, a physicist at the Swiss Federal Institute of Technology in Lausanne (EPFL), Switzerland, his now - ancient handset took just 40 seconds to carry out quantum - mechanical calculations that once took many hours on a supercomputer — a feat that not only shows how far such computational methods have come in the past decade or so, but also demonstrates their potential for transforming the way materials science is done in the future.

A microscopic method for simulating quantum mechanical, nuclear tunneling effects in biological electron transfer reactions is presented and applied to several electron transfer steps in photosynthetic bacterial reaction centers.

QMC is a powerful stochastic quantum - mechanical technique for determining electronic ground - state energies, and is currently the most accurate atomistic simulation method that can be applied to extended systems such as solids and liquids.

Gordon continues to be interested in developing methods that provide quantum mechanical accuracy with reduced computation cost.