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Q#とNWChemを試してみた/qsharp-nwchem
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QunaSys
May 21, 2019
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Q#とNWChemを試してみた/qsharp-nwchem
Build 2019 local community event for Q# in Tokyo
での登壇資料です。
QunaSys
May 21, 2019
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Transcript
Q#ͱNWChemΛࢼͯ͠Έͨ QunaSys CEO ༶ ఱ !1 Build 2019 local community
event for Q# in Tokyo
Outline I. ձࣾհ II. ྔࢠίϯϐϡʔλͰྔࢠԽֶܭࢉ III. Q#ͱNWChemʹ͍ͭͯ !2
ձࣾհ !3
Confidential ձࣾհ !4 ֓ཁ ໊ࣾ גࣜձࣾQunaSys ʢΩϡφγεʣ ઃཱ 20182݄ ࣄۀ༰
• ສೳྔࢠίϯϐϡʔλͷ ΞϧΰϦζϜɾιϑτ։ൃ • ڞಉݚڀ ϝσΟΞܝࡌ
Quantum Summitͷ։࠵ ྔࢠίϯϐϡʔλͷجຊ͔ΒϏδωεԠ༻ํ๏Λ·ͱΊͨΠϕϯτ !5 https://www.q-summit.net/ 2ؒͰ200ਓΛ͢ࢀՃऀʹ ͝དྷ͖·ͨ͠ɻ ੈքͰ׆༂͢Δۀքؔऀ 24໊ʹ͝ߨԋ͖·ͨ͠ɻ ଟ͘ͷاۀɾେֶʹεϙϯαʔ͖·ͨ͠ɻ
ߨԋࢿྉ: https://speakerdeck.com/qunasys/ quantum-summit-2019
Quantum Native Dojo !6 ྔࢠίϯϐϡʔλษڧڭࡐ ࣍ ===== ୈ1෦ɿجૅฤ ===== 0.
ͦͦྔࢠίϯϐϡʔλͱʁ 1. ྔࢠใͷجૅ 2. ྔࢠΞϧΰϦζϜೖ 3. ྔࢠΞϧΰϦζϜͷ࣮ߦڥ ===== ୈ2෦ɿNISQฤ ===== 4. ྔࢠμΠφϛΫεγϛϡϨʔγϣϯ 5. มྔࢠճ࿏ʹجͮ͘ΞϧΰϦζϜ 6. ྔࢠԽֶܭࢉ ===== ୈ3෦ɿLong-termฤ ===== 7. Ґ૬ਪఆʹجͮ͘ΞϧΰϦζϜ 8. ΦϥΫϧΞϧΰϦζϜ 9. ྔࢠޡΓగਖ਼ೖ ྔࢠίϯϐϡʔλʹؔ͢Δલఏࣝෆཁͳ ษڧڭࡐɻ Near term͔ΒLong termΞϧΰϦζϜ·ͰΛ ͘Χόʔ͠ແྉʂ Google ColabΛͬͯϓϩάϥϛϯάڥ͕ͳͯ͘ ࣮ίʔυΛಈ͔͠ͳ͕ΒֶΔɻ https://dojo.qulacs.org https://github.com/qulacs/quantum-native-dojo
ྔࢠίϯϐϡʔλͰྔࢠԽֶܭࢉ !7
ྔࢠͷ࣌ʹඋ͑Δํ๏ ྔࢠίϯϐϡʔλԿͰͰ͖ ΔͱࢥΘΕ͕͕ͪͩɺ ࢈ۀ͝ͱʹ্ཱ͕ͪΓͷ࣌ظͱ ΠϯύΫτେ͖͘ҟͳΔ ਖ਼͍ࣝ͠ʹج͍ͮͨɺՄೳੑͷݟۃΊ BCG࡞ϨϙʔτΑΓɺҾ༻ ʢhttps://www.bcg.com/ja-jp/publications/2018/next-decade-quantum-computing-how-play.aspxʣ Խֶʢಛʹεϖγϟ ϦςΟέϛΧϧʣ
࠷࣮ݱੑ͕ߴ͍ͱ ͞ΕΔ !8 ࣗવݹయྗֶͰಈ͔ͳ͍ɻ ͠ɺࣗવΛγϛϡϨʔγϣϯ ͚ͨ͠Εɺ ྔࢠྗֶʹج͍ͮͨܭࢉػ Λ࡞Δ͖ͩɻ Richard Feynman
ྔࢠԽֶܭࢉ on ྔࢠίϯϐϡʔλ ࢠيಓ๏ͱqubitͷؔ جຊతʹ 1qubit = 1جఈؔ(sto-3gͳͲ) !9 !"
!# !$ %" %# %& |1 1 1 1 ⋯ 1 1 0 0 ⋯ 0 0⟩ !" !# !$ %" %& |1 1 1 1 ⋯ 1 0 1 0 ⋯ 0 0⟩
ྔࢠԽֶܭࢉख๏ɿVQE !10 ม๏Λ༻͍ͨख๏ ! " 11 ⋯ 100 ⋯ 0
&(") )* +* ( A min " &(")|0|&(") ( " ) A. Perruzo et al, Nature Communications, 5, 4213 (2014) ΤωϧΪʔͷଌఆͰ࠷খʹͳΔ㱺 ࠷খݻ༗ͷݻ༗ϕΫτϧ
Q#ͱNWChemʹ͍ͭͯ !11
Q# and NWChem: Tools for Scalable Quantum Chemistry • NWChem:
Φʔϓϯιʔεͷ ྔࢠԽֶܭࢉϥΠϒϥϦ • Quantum Development Kit chemistry library: Microsoft͕࠷ۙެ։ɻ ྔࢠԽֶ͚ྔࢠܭࢉ ϥΠϒϥϦ(written in Q#) • ৽͍͠ϑΝΠϧܗࣜ ʮBroombridgeʯʹΑΓɺ γʔϜϨεʹྔࢠԽֶܭࢉ Λ࣮ߦՄ !12 https://www.youtube.com/watch?v=Hxz0tH8jDfQ
Q#ͱNWChemͷྲྀΕ !13
ྔࢠԽֶܭࢉ on Q# & NWChem !14 ܭࢉϓϩηε ྔࢠίϯϐϡʔλͰѻ͑Δܗࣜʹ Jordan-WignerมɺBravyi-Kitaevมɺɾɾɾ ୈೋྔࢠԽϋϛϧτχΞϯ࡞
ॏͳΓੵܭࢉ جఈΤωϧΪʔཧྔܭࢉ มΞϧΰϦζϜɺҐ૬ਪఆɺݫີର֯Խɺɾɾɾ ࣭ͷύϥϝʔλೖྗ ݩૉه߸ɺஔɺجఈؔɺɾɾɾ ϥΠϒϥϦ Q# Quantum Development Kit
EMSL Arrows ࣭ͷใ͔ΒॏͳΓੵΛܭࢉ → ୈೋྔࢠԽϋϛϧτχΞϯ (Broombridgeܗࣜ) Λग़ྗ !15 NWChemͷΦϯϥΠϯϑϩϯτΤϯυ https://arrows.emsl.pnnl.gov/api/qsharp_chem
Broombridge format Broombridge: • NWChemͷग़ྗΛQ#Ͱར༻Ͱ ͖Δܗʹͨ͠ͷ • YAMLܗࣜͰݪࢠஔɺॏͳΓ ੵͷใ͕֨ೲ͞Ε͍ͯΔ !16
ୈೋྔࢠԽϋϛϧτχΞϯͷอଘܗࣜʢྫɿH2ࢠʣ H2ࢠͷݪࢠஔ ୈೋྔࢠԽϋϛϧτχΞϯ ʢॏͳΓੵʣ https://docs.microsoft.com/en-us/quantum/libraries/chemistry/installation?view=qsharp-preview#using-the-quantum-development-kit-with-nwchem
ϑΝΠϧಡΈࠐΈ& JWม BroombridgeϑΝΠϧʢyamlʣ͔ΒୈೋྔࢠԽϋϛϧτχΞϯಡΈࠐΈ Jordan-WignerมʹΑΓɺྔࢠίϯϐϡʔλ͕ѻ͑Δܗࣜʹ !17
جఈΤωϧΪʔܭࢉ • ίʔυͷ͋ΔσΟϨΫτϦ (Quantum.Chemistry.Molecular Hydrogen) ʹҠಈ͠dotnet run • ϋϛϧτχΞϯ
• Jordan-Wignerม • TrotterizationʹΑΔجఈΤω ϧΪʔܭࢉ !18 H2ࢠͷجఈΤωϧΪʔ https://docs.microsoft.com/en-us/quantum/libraries/chemistry/samples/molecular-hydrogen
ඞཁϦιʔεͷݟੵΓ GetGateCountΛ༻͍ͯ ඞཁήʔτͷݟੵΓ Trotterization֤छ๏ ʹ͓͚Δɺ ΤωϧΪʔܭࢉʹඞཁ ήʔτ͕ಘΒΕΔ !19 ΤωϧΪʔܭࢉ͕ࠔͰɺඞཁήʔτͷݟੵΓ͕Մೳ https://docs.microsoft.com/en-us/quantum/libraries/chemistry/installation?view=qsharp-preview#using-the-quantum-development-kit-with-nwchem
VQEΛ༻͍ͨجఈΤωϧΪʔܭࢉ !20 H2ࢠͷجఈঢ়ଶΤωϧΪʔ https://github.com/christopherkang/Quantum/tree/master/Samples/src/VQESimulation ݫີͳʢ-1.137 hartreeʣ ͱ͍ۙ
·ͱΊ ྔࢠԽֶɿྔࢠίϯϐϡʔλͷ࠷ॳͷΞϓϦέʔγϣϯ ӳޠ : NWChem + Q# ຊޠɿpyscf + openfermion
+ qulacs @Quantum Native Dojo!! !21 ͱݴ͍͍͚ͨͲɺ ࠓྔࢠίϯϐϡʔλʹऔΓ ΜͰ͍Δօ͞Μʂʂ ࣗͷྔࢠίϯϐϡʔλݴޠΛ ࡞Γ·͠ΐ͏ɻ ࠓͳΒ·ͩؒʹ߹͏ʂ 3ޙ࣮͢Δͷ͕ ଟ͗ͯ͢ݸਓͰແཧʹͳΔɻ qlazy: https://github.com/samn33/qlazy QuPy: https://github.com/ken-nakanishi/qupy
We are Quantum Native.