r trt t s rt rs - PowerPoint PPT Presentation

❆❙❊ ❇r✐❡❢ ✐♥tr♦❞✉❝t✐♦♥ t♦ ❆❙❊ ❆s❦ ❍❥♦rt❤ ▲❛rs❡♥ ❛s❦❧❛rs❡♥❅❣♠❛✐❧✳❝♦♠ ◆❛♥♦✲❜✐♦ ❙♣❡❝tr♦s❝♦♣② ●r♦✉♣ ❛♥❞ ❊❚❙❋ ❙❝✐❡♥t✐✜❝ ❉❡✈❡❧♦♣♠❡♥t ❈❡♥tr❡ ❯♥✐✈❡rs✐❞❛❞ ❞❡❧ P❛ís ❱❛s❝♦ ❯P❱✴❊❍❯ ▼❛② ✶✹✱ ✷✵✶✽

❆❙❊ ❖✈❡r✈✐❡✇ ♦❢ ❆❙❊ ❆❙❊ ✐s ❛ ❢r❡❡ ✭▲●P▲✈✷✳✶✰✮ t♦♦❧❦✐t t♦ s❡t ✉♣ ❛♥❞ ❝♦♥tr♦❧ ❛t♦♠✐st✐❝ ❝❛❧❝✉❧❛t✐♦♥s ✐♥ ❛ ❢✉❧❧② s❝r✐♣t❡❞ ❡♥✈✐r♦♥♠❡♥t ✉s✐♥❣ P②t❤♦♥✳ ▼❛✐♥ ❢❡❛t✉r❡s ◮ ❚❤❡ ❆t♦♠s ♦❜❥❡❝t✿ ❆ ❝♦❧❧❡❝t✐♦♥ ♦❢ ❛t♦♠s ◮ ❈❛❧❝✉❧❛t♦rs✿ ❈❛♣❛❜❧❡ ♦❢ ❝❛❧❝✉❧❛t✐♥❣ ❡♥❡r❣✐❡s ❛♥❞ ❢♦r❝❡s ♦❢ ❛t♦♠s✱ ♦❢t❡♥ ✉s✐♥❣ ❛♥ ❡①t❡r♥❛❧ ❝♦❞❡ ❛s ❜❛❝❦❡♥❞ ◮ ❆❧❣♦r✐t❤♠s ✇♦r❦✐♥❣ ✇✐t❤ ❛t♦♠s✴❝❛❧❝✉❧❛t♦rs✿ ❙tr✉❝t✉r❡ ♦♣t✐♠✐③❛t✐♦♥✱ ♠♦❧❡❝✉❧❛r ❞②♥❛♠✐❝s✱ ❜❛s✐♥ ❤♦♣♣✐♥❣✱ ♠✐♥✐♠❛ ❤♦♣♣✐♥❣✱ ♥✉❞❣❡❞ ❡❧❛st✐❝ ❜❛♥❞✱ ✳ ✳ ✳ ◮ ▼❛♥② ✉t✐❧✐t✐❡s✿ ❇✉✐❧❞ ❝r②st❛❧s✱ s✉r❢❛❝❡s✱ ✳ ✳ ✳ ◮ ❘❡❛❞✴✇r✐t❡ str✉❝t✉r❡s ✐♥ ♠❛♥② ❢♦r♠❛ts ◮ ❆❧s♦✿ ●❯■✱ ❝♦♠♠❛♥❞✲❧✐♥❡ ✉t✐❧✐t✐❡s

❆❙❊ ❊①❛♠♣❧❡✿ ❙tr✉❝t✉r❡ ♦♣t✐♠✐③❛t✐♦♥ ❢r♦♠ ❛s❡ ✐♠♣♦rt ❆t♦♠s ❢r♦♠ ❛s❡✳♦♣t✐♠✐③❡ ✐♠♣♦rt ❇❋●❙ ❢r♦♠ ❣♣❛✇ ✐♠♣♦rt ●P❆❲ s②st❡♠ ❂ ❆t♦♠s✭✬❍✷❖✬✱ ♣♦s✐t✐♦♥s ❂❬❬✲✶✱ ✵✱ ✵❪✱ ❬✶✱ ✵✱ ✵❪✱ ❬✵✱ ✵✱ ✶❪❪✮ s②st❡♠✳❝❡♥t❡r✭✈❛❝✉✉♠ ❂✸✳✵✮ s②st❡♠✳❝❛❧❝ ❂ ●P❆❲✭♠♦❞❡❂✬❧❝❛♦ ✬✱ ❜❛s✐s❂✬❞③♣✬✮ ♦♣t ❂ ❇❋●❙✭s②st❡♠ ✱ tr❛❥❡❝t♦r②❂✬♦♣t✳tr❛❥ ✬✱ ❧♦❣❢✐❧❡❂✬♦♣t✳❧♦❣✬✮ ♦♣t✳r✉♥✭❢♠❛① ❂✵✳✵✺✮

❆❙❊ ❊①❛♠♣❧❡ ✷✿ ❙tr✉❝t✉r❡ ♦♣t✐♠✐③❛t✐♦♥ ❢r♦♠ ❛s❡ ✐♠♣♦rt ❆t♦♠s ❢r♦♠ ❛s❡✳♦♣t✐♠✐③❡ ✐♠♣♦rt ❇❋●❙ ❢r♦♠ ❛s❡✳❝❛❧❝✉❧❛t♦rs✳❡s♣r❡ss♦ ✐♠♣♦rt ❊s♣r❡ss♦ s②st❡♠ ❂ ❆t♦♠s✭✬❍✷❖✬✱ ♣♦s✐t✐♦♥s ❂❬❬✲✶✱ ✵✱ ✵❪✱ ❬✶✱ ✵✱ ✵❪✱ ❬✵✱ ✵✱ ✶❪❪✮ s②st❡♠✳❝❡♥t❡r✭✈❛❝✉✉♠ ❂✸✳✵✮ s②st❡♠✳❝❛❧❝ ❂ ❊s♣r❡ss♦✭ ❡❝✉t✇❢❝ ❂✹✵✳✱ ♣s❡✉❞♦❴❞✐r❂✬✳✬✱ t♣r♥❢♦r❂❚r✉❡ ✱ ♣s❡✉❞♦♣♦t❡♥t✐❛❧s ❂④✬❍✬✿ ✬❍❴❖◆❈❱❴P❇❊ ✲✶✳✵✳ ✉♣❢✬✱ ✬❖✬✿ ✬❖❴❖◆❈❱❴P❇❊ ✲✶✳✵✳ ✉♣❢✬⑥✮ ♦♣t ❂ ❇❋●❙✭s②st❡♠ ✱ tr❛❥❡❝t♦r②❂✬♦♣t✳tr❛❥ ✬✱ ❧♦❣❢✐❧❡❂✬♦♣t✳❧♦❣✬✮ ♦♣t✳r✉♥✭❢♠❛① ❂✵✳✵✺✮

❆❙❊ ■♥t❡r❢❛❝❡ t❤r♦✉❣❤ ✜❧❡ ■✴❖ Atoms ◮ ❆❙❊ ❝r❡❛t❡s ✐♥♣✉t✜❧❡✱ r✉♥s ♣r♦❣r❛♠♠❡ ✭s❡❡ ✜❣✉r❡✮ "get return the potential potential energy" energy ❈❛❧❝✉❧❛t♦r ❞❛❡♠♦♥ Calculator ◮ ❈❛❧❝✉❧❛t♦r r✉♥s ✐♥ ❜❛❝❦❣r♦✉♥❞ generate retrieve and ◮ ❘❡❛❞✴✇r✐t❡ ✉s✐♥❣ s♦❝❦❡ts input convert data script ❉✐r❡❝t ❧✐♥❦✐♥❣ External code ◮ ❊✈❡r②t❤✐♥❣ ✇✐t❤✐♥ ♦♥❡ ♣r♦❝❡ss solve Schrödinger → ❡✣❝✐❡♥t ❛♥❞ ✢❡①✐❜❧❡ equation ◮ ❆❧s♦ r❛t❤❡r ❝♦♠♣❧✐❝❛t❡❞

❆❙❊ BFGS MDMin Langevin Verlet Optimizer MolecularDynamics Vibrations Dynamics NEB Atoms Constraints Calculator Interface GPAW Abinit Dacapo ... Implementations

❆❙❊ ❇✉✐❧❞ ❛♥❞ ✈✐❡✇ str✉❝t✉r❡s ❢r♦♠ ❛s❡ ✐♠♣♦rt ❆t♦♠s ❢r♦♠ ❛s❡✳✈✐s✉❛❧✐③❡ ✐♠♣♦rt ✈✐❡✇ ❛ ❂ ✷✳✵✹ ❣♦❧❞ ❂ ❆t♦♠s✭✬❆✉✬✱ ♣❜❝❂❚r✉❡ ✱ ❝❡❧❧ ❂❬❬✵✱ ❛✱ ❛❪✱ ❬❛✱ ✵✱ ❛❪✱ ❬❛✱ ❛✱ ✵❪❪✮ ♣r✐♥t✭❣♦❧❞✮ ✈✐❡✇✭❣♦❧❞✳r❡♣❡❛t ✭✭✷✱ ✷✱ ✷✮✮✮ ❢r♦♠ ❛s❡✳❜✉✐❧❞ ✐♠♣♦rt ♠♦❧❡❝✉❧❡ ✈✐❡✇✭♠♦❧❡❝✉❧❡✭✬❈✻❍✻ ✬✮✮

❆❙❊ ❚r② t❤❡ ❆❙❊ ●❯■ ◮ ❘✉♥ ❛s❡ ❣✉✐ ✭♣r❡✈✐♦✉s❧②✿ ❛s❡✲❣✉✐ ✮ ◮ ❇✉✐❧❞ ♥❛♥♦♣❛rt✐❝❧❡ ♦r s♦♠❡t❤✐♥❣ ❡❧s❡ ◮ ❙❡❧❡❝t✱ ♠♦✈❡ ❛t♦♠s ✭❈tr❧✰▼✮ ◮ ❙❛✈❡ t♦ ②♦✉r ❢❛✈♦✉r✐t❡ ❢♦r♠❛t

❆❙❊ ▼♦r❡ ♦♥ ❆❙❊ ◮ ❙t❛rt❡❞ ❛s ❛♥ ♦❜❥❡❝t✲♦r✐❡♥t❡❞ P②t❤♦♥ ✐♥t❡r❢❛❝❡ t♦ t❤❡ ♦❧❞ ✉❧tr❛s♦❢t ♣s❡✉❞♦♣♦t❡♥t✐❛❧ ♣❧❛♥❡✇❛✈❡ ❝♦❞❡ ❉❛❝❛♣♦ ◮ ❙✳❘✳ ❇❛❤♥✱ ❑✳❲✳ ❏❛❝♦❜s❡♥✱ ✏❆♥ ♦❜❥❡❝t✲♦r✐❡♥t❡❞ s❝r✐♣t✐♥❣ ✐♥t❡r❢❛❝❡ t♦ ❛ ❧❡❣❛❝② ❡❧❡❝tr♦♥✐❝ str✉❝t✉r❡ ❝♦❞❡✑✳ ❈♦♠♣✉t✐♥❣ ✐♥ ❙❝✐❡♥❝❡ ✫ ❊♥❣✐♥❡❡r✐♥❣✱ ✹✭✸✮✿✺✻✕✻✻✱ ✷✵✵✷✳ ◮ ❇❉❋▲✿ ❏❡♥s ❏ør❣❡♥ ▼♦rt❡♥s❡♥✱ ❉❚❯ P❤②s✐❝s ◮ ❱❡r② ❧❛r❣❡ ♥✉♠❜❡r ♦❢ ❝♦♥tr✐❜✉t♦rs ◮ ◆❡✇ r❡❢❡r❡♥❝❡ ♣❛♣❡r✿ ❆✳❍✳ ▲❛rs❡♥✱ ❏✳❏✳ ▼♦rt❡♥s❡♥ ❡t ❛❧✳ ✱ ✷✵✶✼ ❏✳ P❤②s✳ ❈♦♥❞❡♥s✳ ▼❛tt❡r ✷✾ ✷✼✸✵✵✷✱ ✷✵✶✼✳ ✏❚❤❡ ❆t♦♠✐❝ ❙✐♠✉❧❛t✐♦♥ ❊♥✈✐r♦♥♠❡♥t ✕ ❆ P②t❤♦♥ ❧✐❜r❛r② ❢♦r ✇♦r❦✐♥❣ ✇✐t❤ ❛t♦♠s✑✳ ✭❆❧s♦ ❛✈❛✐❧❛❜❧❡ ❛s Ps✐✲❦ ❍✐❣❤❧✐❣❤t ♦❢ t❤❡ ▼♦♥t❤✱ ❏❛♥✉❛r② ✷✵✶✼✮

❆❙❊ ❈♦♥❝❧✉❞✐♥❣ r❡♠❛r❦s ◮ ❲❡❜ ♣❛❣❡✿ ❤tt♣s✿✴✴✇✐❦✐✳❢②s✐❦✳❞t✉✳❞❦✴❛s❡✴ ◮ ●✐t❧❛❜✿ ❤tt♣s✿✴✴❣✐t❧❛❜✳❝♦♠✴❛s❡✴❛s❡ ◮ ▼❛✐❧✐♥❣ ❧✐sts✱ ■❘❈✿ ❤tt♣s✿✴✴✇✐❦✐✳❢②s✐❦✳❞t✉✳❞❦✴❛s❡✴❝♦♥t❛❝t✳❤t♠❧