exercises:common:aimd
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===== Ab-initio molecular dynamics ===== | ===== Ab-initio molecular dynamics ===== | ||
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 Car-Parrinello molecular dynamics (CPMD) made AIMD possible to study realistic systems such as dynamics of the solution, phase transition and mass-transportation, | + | With the pioneering contributions of Roberto Car and Michele Parrinello, the field of AIMD started and became a landmark of computational science. The [[https:// |
In Born-Oppenheimer molecular dynamics, it solves the energies or forces from the electronic structure theory via minimization or diagonalization methods. At each molecular dynamics step, the electronic structure only relies on the given fixed nuclear positions, namely the electron and nuclei are not coupled. Therefore, the electronic structure problem can be solved by time-independent Schrodinger' | In Born-Oppenheimer molecular dynamics, it solves the energies or forces from the electronic structure theory via minimization or diagonalization methods. At each molecular dynamics step, the electronic structure only relies on the given fixed nuclear positions, namely the electron and nuclei are not coupled. Therefore, the electronic structure problem can be solved by time-independent Schrodinger' |
exercises/common/aimd.txt · Last modified: 2022/11/01 12:44 by jglan