exercises:common:aimd
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| Ab-initio Molecular dynamics simulations are most commonly carried out according to the Born-Oppenheimer procedure, i.e., by optimizing the electronic structure at each step along with the integration of the equations of motion for the atomic coordinates. This protocol can be significantly accelerated by properly propagating the electronic density by ad hoc extrapolation schemes. | Ab-initio Molecular dynamics simulations are most commonly carried out according to the Born-Oppenheimer procedure, i.e., by optimizing the electronic structure at each step along with the integration of the equations of motion for the atomic coordinates. This protocol can be significantly accelerated by properly propagating the electronic density by ad hoc extrapolation schemes. | ||
| - | ===== Excerise | + | ===== Exercise |
| + | In this exercise, we will perform an AIMD simulation for liquid water using the PBE-D3 functional. | ||
| + | Regarding the choice of the DFT functional for water, one can refer to this Perspective: | ||
exercises/common/aimd.1667306436.txt.gz · Last modified: 2022/11/01 12:40 by jglan