CORDIS Project
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This project aims to develop a new methodology for accurately modeling nuclear quantum effects in atomic-level simulations. By combining path integral molecular dynamics with a quantum thermostat, it seeks to enhance the understanding of fundamental and technological problems, including hydrogen-storage materials.
Computer simulations of matter at the atomic level provide insights complementary to experiments in a number of different physical, chemical and biological problems.
The quantum nature of nuclei is usually disregarded, because of the computational burden inherent in an accurate treatment.
However, these nuclear quantum effects have important, qualitative consequences, in particular when light atoms such as hydrogen are present.
Moreover, inelastic neutron scattering techniques have been develope…
THE CHANCELLOR, MASTERS AND SCHOLARS OF THE UNIVERSITY OF OXFORD
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