exercises:common:aimd
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- | ===== Ab-initio molecular dynamics ===== | + | ====== Ab-initio molecular dynamics ====== |
+ | ===== Introduction ===== | ||
Finite temperature molecular dynamics simulation methods that are driven by the forces obtained " | Finite temperature molecular dynamics simulation methods that are driven by the forces obtained " | ||
With the pioneering contributions of Roberto Car and Michele Parrinello, the field of AIMD started and became a landmark of computational science. The [[https:// | With the pioneering contributions of Roberto Car and Michele Parrinello, the field of AIMD started and became a landmark of computational science. The [[https:// | ||
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The ground state energy can be obtained from any variational method such as density functional theory. | The ground state energy can be obtained from any variational method such as density functional theory. | ||
- | 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. |
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+ | ===== Exercise ===== | ||
+ | In this exercise, we will perform an AIMD simulation for liquid water using the PBE-D3 functional. | ||
+ | Regarding |
exercises/common/aimd.1667306226.txt.gz · Last modified: 2022/11/01 12:37 by jglan