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Jan 23, 2023 147 likes •260 views

r trt t s rt rs srs trs r

SLIDE 1

❆❙❊

❇r✐❡❢ ✐♥tr♦❞✉❝t✐♦♥ t♦ ❆❙❊

❆s❦ ❍❥♦rt❤ ▲❛rs❡♥ ❛s❦❧❛rs❡♥❅❣♠❛✐❧✳❝♦♠

◆❛♥♦✲❜✐♦ ❙♣❡❝tr♦s❝♦♣② ●r♦✉♣ ❛♥❞ ❊❚❙❋ ❙❝✐❡♥t✐✜❝ ❉❡✈❡❧♦♣♠❡♥t ❈❡♥tr❡ ❯♥✐✈❡rs✐❞❛❞ ❞❡❧ P❛ís ❱❛s❝♦ ❯P❱✴❊❍❯

▼❛② ✶✹✱ ✷✵✶✽

SLIDE 2

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❖✈❡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

SLIDE 3

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❊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 ❂✵✳✵✺✮

SLIDE 4

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❊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 ❂✵✳✵✺✮

SLIDE 5

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Atoms Calculator External code generate input script retrieve and convert data "get potential energy" solve Schrödinger equation return the potential energy

■♥t❡r❢❛❝❡ t❤r♦✉❣❤ ✜❧❡ ■✴❖

◮ ❆❙❊ ❝r❡❛t❡s ✐♥♣✉t✜❧❡✱ r✉♥s

♣r♦❣r❛♠♠❡ ✭s❡❡ ✜❣✉r❡✮

❈❛❧❝✉❧❛t♦r ❞❛❡♠♦♥

◮ ❈❛❧❝✉❧❛t♦r r✉♥s ✐♥ ❜❛❝❦❣r♦✉♥❞ ◮ ❘❡❛❞✴✇r✐t❡ ✉s✐♥❣ s♦❝❦❡ts

❉✐r❡❝t ❧✐♥❦✐♥❣

◮ ❊✈❡r②t❤✐♥❣ ✇✐t❤✐♥ ♦♥❡ ♣r♦❝❡ss

→ ❡✣❝✐❡♥t ❛♥❞ ✢❡①✐❜❧❡

◮ ❆❧s♦ r❛t❤❡r ❝♦♠♣❧✐❝❛t❡❞

SLIDE 6

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

SLIDE 7

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❇✉✐❧❞ ❛♥❞ ✈✐❡✇ str✉❝t✉r❡s

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

SLIDE 8

❆❙❊

❚r② t❤❡ ❆❙❊ ●❯■

◮ ❘✉♥ ❛s❡ ❣✉✐

✭♣r❡✈✐♦✉s❧②✿ ❛s❡✲❣✉✐✮

◮ ❇✉✐❧❞ ♥❛♥♦♣❛rt✐❝❧❡ ♦r

s♦♠❡t❤✐♥❣ ❡❧s❡

◮ ❙❡❧❡❝t✱ ♠♦✈❡ ❛t♦♠s

✭❈tr❧✰▼✮

◮ ❙❛✈❡ t♦ ②♦✉r ❢❛✈♦✉r✐t❡

❢♦r♠❛t

SLIDE 9

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▼♦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 ✷✵✶✼✮

SLIDE 10

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