7th Users' Conference of IT4Innovations

Session

Conference Dinner and Poster Session

30 Oct 2023, 18:20

atrium (IT4Innovations)

141. Normal Dynamics: solving Newton’s equations of motion in the reciprocal space

Dr Antonio Cammarata (Czech Technical University in Prague)

Poster session

User's talk

Molecular Dynamics simulations are the main techniques used to study a vast variety of atomic systems, spanning biological matter and inorganic materials. Such simulations are computationally demanding if they are carried at the quantum mechanical level; they might become unaffordable if large geometric models are required in order to produce data comparable with experiments. To overcome these...