OCEAN Tutorial, Session...

OCEANTutorial,Session2

Screening and Chemical Shifts � Whatisscreening?�  ConvergingthescreeninginOCEAN�  Chemicalshifts

But first, get the example running � We’llbelookingatNH4NO3

�  (Nottheroom-temperaturephase)

� Gobacktoyourdirectoryinscratch1.  >cd/hpcgpfs01/scratch/jtv3

�  butyourusername,notmine!

2.  >cp-r/hpcgpfs01/work/workshop/ocean_tutorial/session2.�  (tryhittingthetabkeyafteryou’vetypedafewletters)

3.  >sbatchrunit

Screening in the Bethe-Salpeter Eqn. �  TwointeractiontermsintheBSE

1.  Bareexchange�  Repulsive�  MixesL2/L3andt2g/egratios

2.  Screeneddirect�  Responsibleforexcitonbinding�  Screenedbytheelectrons

1.  >cd/hpcgpfs01/scratch/jtv3

2.  >cp-r/hpcgpfs01/work/workshop/ocean_tutorial/session2.

3.  >sbatchrunit

Screening �  System

�  Electronsandionsinthegroundstate�  Excitedelectronandhole

�  Electronsandionswillreacttoexternalpotentials�  (Inthiscasethepresenceoftheelectronorhole)�  Reactionisfrequencydependent

�  Toofastforions

�  Chargedensitychanges�  � = �n/�vext

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Major Approximations �  RandomPhaseApproximation(RPA)

�  �0(1, 2) = �iG0(1, 2)G0(2, 1

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Major Approximations �  RandomPhaseApproximation(RPA)�  StaticScreening

Static screening � Dielectricresponseshouldbefrequencydependent�  Importantenergyscalesfor

�  Bandgap�  Plasmonenergy

�  Energyscaleforexcitonispairbindingenergy�  Differencebetweeninteractingandnon-interacting�  Notthecore-levelbinding�  Nottheexcitationenergyabovetheedge

�  StrinatiPRL49,1519(1982);PRB29,5718(1984)

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Static screening �  CoreandvalenceBSEbothusestaticscreening

�  Fewexceptionsinliterature�  Excitonbindingtendstobesmallerthanbandgap

OCEAN methodology

EricShirley,Ultramicroscopy106,986(2006)

OCEAN methodology �  ScreeningwithOCEAN:

�  GenerateDFTorbitals�  Short-range–long-rangepartition

EricShirley,Ultramicroscopy106,986(2006)

DFT orbitals � 

� GetourorbitalsfromDFT�  Sumoverbandsandk-points

�  Usefinitenumberofboth�  Convergencecoveredlater

�0(1, 2) = �iG0(1, 2)G0(2, 1+)

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G0(E) =X

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Dividing the screening problem �  Linearsuperposition

�  Canbreakproblemintopieces�  Step1iscore-valencepartition

�  Coreelectronswillscreencorehole�  CoreorbitalsnotavailablefromDFTcalculation

�  UseatomicDFTprogram�  Allowspectatorcoreorbitalstorelax:

�  Ex.Ti1sholewillbescreenedby2s&2pcore-levelorbitalsVC(r)

<latexit sha1_base64="U1QUvXpDSOhH1sNINfcpDz1B2nM=">AAAB+HicbVDLSsNAFL2pr1ofjbp0M1iEuimJCHZZ6MZlBfuANoTJdNIOnUzCzESooV/ixoUibv0Ud/6NkzYLbT0wcDjnXu6ZEyScKe0431Zpa3tnd6+8Xzk4PDqu2ienPRWnktAuiXksBwFWlDNBu5ppTgeJpDgKOO0Hs3bu9x+pVCwWD3qeUC/CE8FCRrA2km9Xe367PoqwngZhJhdXvl1zGs4SaJO4BalBgY5vf43GMUkjKjThWKmh6yTay7DUjHC6qIxSRRNMZnhCh4YKHFHlZcvgC3RplDEKY2me0Gip/t7IcKTUPArMZB5RrXu5+J83THXY9DImklRTQVaHwpQjHaO8BTRmkhLN54ZgIpnJisgUS0y06apiSnDXv7xJetcN12m49ze1VrOoowzncAF1cOEWWnAHHegCgRSe4RXerCfrxXq3PlajJavYOYM/sD5/ACcrkrg=</latexit><latexit sha1_base64="U1QUvXpDSOhH1sNINfcpDz1B2nM=">AAAB+HicbVDLSsNAFL2pr1ofjbp0M1iEuimJCHZZ6MZlBfuANoTJdNIOnUzCzESooV/ixoUibv0Ud/6NkzYLbT0wcDjnXu6ZEyScKe0431Zpa3tnd6+8Xzk4PDqu2ienPRWnktAuiXksBwFWlDNBu5ppTgeJpDgKOO0Hs3bu9x+pVCwWD3qeUC/CE8FCRrA2km9Xe367PoqwngZhJhdXvl1zGs4SaJO4BalBgY5vf43GMUkjKjThWKmh6yTay7DUjHC6qIxSRRNMZnhCh4YKHFHlZcvgC3RplDEKY2me0Gip/t7IcKTUPArMZB5RrXu5+J83THXY9DImklRTQVaHwpQjHaO8BTRmkhLN54ZgIpnJisgUS0y06apiSnDXv7xJetcN12m49ze1VrOoowzncAF1cOEWWnAHHegCgRSe4RXerCfrxXq3PlajJavYOYM/sD5/ACcrkrg=</latexit><latexit sha1_base64="U1QUvXpDSOhH1sNINfcpDz1B2nM=">AAAB+HicbVDLSsNAFL2pr1ofjbp0M1iEuimJCHZZ6MZlBfuANoTJdNIOnUzCzESooV/ixoUibv0Ud/6NkzYLbT0wcDjnXu6ZEyScKe0431Zpa3tnd6+8Xzk4PDqu2ienPRWnktAuiXksBwFWlDNBu5ppTgeJpDgKOO0Hs3bu9x+pVCwWD3qeUC/CE8FCRrA2km9Xe367PoqwngZhJhdXvl1zGs4SaJO4BalBgY5vf43GMUkjKjThWKmh6yTay7DUjHC6qIxSRRNMZnhCh4YKHFHlZcvgC3RplDEKY2me0Gip/t7IcKTUPArMZB5RrXu5+J83THXY9DImklRTQVaHwpQjHaO8BTRmkhLN54ZgIpnJisgUS0y06apiSnDXv7xJetcN12m49ze1VrOoowzncAF1cOEWWnAHHegCgRSe4RXerCfrxXq3PlajJavYOYM/sD5/ACcrkrg=</latexit><latexit sha1_base64="U1QUvXpDSOhH1sNINfcpDz1B2nM=">AAAB+HicbVDLSsNAFL2pr1ofjbp0M1iEuimJCHZZ6MZlBfuANoTJdNIOnUzCzESooV/ixoUibv0Ud/6NkzYLbT0wcDjnXu6ZEyScKe0431Zpa3tnd6+8Xzk4PDqu2ienPRWnktAuiXksBwFWlDNBu5ppTgeJpDgKOO0Hs3bu9x+pVCwWD3qeUC/CE8FCRrA2km9Xe367PoqwngZhJhdXvl1zGs4SaJO4BalBgY5vf43GMUkjKjThWKmh6yTay7DUjHC6qIxSRRNMZnhCh4YKHFHlZcvgC3RplDEKY2me0Gip/t7IcKTUPArMZB5RrXu5+J83THXY9DImklRTQVaHwpQjHaO8BTRmkhLN54ZgIpnJisgUS0y06apiSnDXv7xJetcN12m49ze1VrOoowzncAF1cOEWWnAHHegCgRSe4RXerCfrxXq3PlajJavYOYM/sD5/ACcrkrg=</latexit>

Short/long-range partitioning � Needvalenceresponsetocore-screenedpotential� Uselinearsuperposition

�  �  PlaceaneutralizingshellatR

�  � 

VC(r)<latexit sha1_base64="U1QUvXpDSOhH1sNINfcpDz1B2nM=">AAAB+HicbVDLSsNAFL2pr1ofjbp0M1iEuimJCHZZ6MZlBfuANoTJdNIOnUzCzESooV/ixoUibv0Ud/6NkzYLbT0wcDjnXu6ZEyScKe0431Zpa3tnd6+8Xzk4PDqu2ienPRWnktAuiXksBwFWlDNBu5ppTgeJpDgKOO0Hs3bu9x+pVCwWD3qeUC/CE8FCRrA2km9Xe367PoqwngZhJhdXvl1zGs4SaJO4BalBgY5vf43GMUkjKjThWKmh6yTay7DUjHC6qIxSRRNMZnhCh4YKHFHlZcvgC3RplDEKY2me0Gip/t7IcKTUPArMZB5RrXu5+J83THXY9DImklRTQVaHwpQjHaO8BTRmkhLN54ZgIpnJisgUS0y06apiSnDXv7xJetcN12m49ze1VrOoowzncAF1cOEWWnAHHegCgRSe4RXerCfrxXq3PlajJavYOYM/sD5/ACcrkrg=</latexit><latexit sha1_base64="U1QUvXpDSOhH1sNINfcpDz1B2nM=">AAAB+HicbVDLSsNAFL2pr1ofjbp0M1iEuimJCHZZ6MZlBfuANoTJdNIOnUzCzESooV/ixoUibv0Ud/6NkzYLbT0wcDjnXu6ZEyScKe0431Zpa3tnd6+8Xzk4PDqu2ienPRWnktAuiXksBwFWlDNBu5ppTgeJpDgKOO0Hs3bu9x+pVCwWD3qeUC/CE8FCRrA2km9Xe367PoqwngZhJhdXvl1zGs4SaJO4BalBgY5vf43GMUkjKjThWKmh6yTay7DUjHC6qIxSRRNMZnhCh4YKHFHlZcvgC3RplDEKY2me0Gip/t7IcKTUPArMZB5RrXu5+J83THXY9DImklRTQVaHwpQjHaO8BTRmkhLN54ZgIpnJisgUS0y06apiSnDXv7xJetcN12m49ze1VrOoowzncAF1cOEWWnAHHegCgRSe4RXerCfrxXq3PlajJavYOYM/sD5/ACcrkrg=</latexit><latexit sha1_base64="U1QUvXpDSOhH1sNINfcpDz1B2nM=">AAAB+HicbVDLSsNAFL2pr1ofjbp0M1iEuimJCHZZ6MZlBfuANoTJdNIOnUzCzESooV/ixoUibv0Ud/6NkzYLbT0wcDjnXu6ZEyScKe0431Zpa3tnd6+8Xzk4PDqu2ienPRWnktAuiXksBwFWlDNBu5ppTgeJpDgKOO0Hs3bu9x+pVCwWD3qeUC/CE8FCRrA2km9Xe367PoqwngZhJhdXvl1zGs4SaJO4BalBgY5vf43GMUkjKjThWKmh6yTay7DUjHC6qIxSRRNMZnhCh4YKHFHlZcvgC3RplDEKY2me0Gip/t7IcKTUPArMZB5RrXu5+J83THXY9DImklRTQVaHwpQjHaO8BTRmkhLN54ZgIpnJisgUS0y06apiSnDXv7xJetcN12m49ze1VrOoowzncAF1cOEWWnAHHegCgRSe4RXerCfrxXq3PlajJavYOYM/sD5/ACcrkrg=</latexit><latexit sha1_base64="U1QUvXpDSOhH1sNINfcpDz1B2nM=">AAAB+HicbVDLSsNAFL2pr1ofjbp0M1iEuimJCHZZ6MZlBfuANoTJdNIOnUzCzESooV/ixoUibv0Ud/6NkzYLbT0wcDjnXu6ZEyScKe0431Zpa3tnd6+8Xzk4PDqu2ienPRWnktAuiXksBwFWlDNBu5ppTgeJpDgKOO0Hs3bu9x+pVCwWD3qeUC/CE8FCRrA2km9Xe367PoqwngZhJhdXvl1zGs4SaJO4BalBgY5vf43GMUkjKjThWKmh6yTay7DUjHC6qIxSRRNMZnhCh4YKHFHlZcvgC3RplDEKY2me0Gip/t7IcKTUPArMZB5RrXu5+J83THXY9DImklRTQVaHwpQjHaO8BTRmkhLN54ZgIpnJisgUS0y06apiSnDXv7xJetcN12m49ze1VrOoowzncAF1cOEWWnAHHegCgRSe4RXerCfrxXq3PlajJavYOYM/sD5/ACcrkrg=</latexit>

VC(r) = V1(r) + V2(r)<latexit sha1_base64="ZjD4IHx+H8VXHReLBm84SRfuKrg=">AAACHHicbZDLSsNAFIYn9VbrLerSzWARKkJJqmA3QqEblxVsWmhDmEwn7dDJJMxMhBL6IG58FTcuFHHjQvBtnLRZ9OIPAz/fOYc55/djRqWyrF+jsLG5tb1T3C3t7R8cHpnHJ46MEoFJG0csEl0fScIoJ21FFSPdWBAU+ox0/HEzq3eeiJA04o9qEhM3RENOA4qR0sgzrx2vWemHSI38IBXTS3gHHc9eIlea1BaJZ5atqjUTXDd2bsogV8szv/uDCCch4QozJGXPtmLlpkgoihmZlvqJJDHCYzQkPW05Col009lxU3ihyQAGkdCPKzijixMpCqWchL7uzFaUq7UM/lfrJSqouynlcaIIx/OPgoRBFcEsKTiggmDFJtogLKjeFeIREggrnWdJh2CvnrxunFrVtqr2w025Uc/jKIIzcA4qwAa3oAHuQQu0AQbP4BW8gw/jxXgzPo2veWvByGdOwZKMnz/Gn5/n</latexit><latexit sha1_base64="ZjD4IHx+H8VXHReLBm84SRfuKrg=">AAACHHicbZDLSsNAFIYn9VbrLerSzWARKkJJqmA3QqEblxVsWmhDmEwn7dDJJMxMhBL6IG58FTcuFHHjQvBtnLRZ9OIPAz/fOYc55/djRqWyrF+jsLG5tb1T3C3t7R8cHpnHJ46MEoFJG0csEl0fScIoJ21FFSPdWBAU+ox0/HEzq3eeiJA04o9qEhM3RENOA4qR0sgzrx2vWemHSI38IBXTS3gHHc9eIlea1BaJZ5atqjUTXDd2bsogV8szv/uDCCch4QozJGXPtmLlpkgoihmZlvqJJDHCYzQkPW05Col009lxU3ihyQAGkdCPKzijixMpCqWchL7uzFaUq7UM/lfrJSqouynlcaIIx/OPgoRBFcEsKTiggmDFJtogLKjeFeIREggrnWdJh2CvnrxunFrVtqr2w025Uc/jKIIzcA4qwAa3oAHuQQu0AQbP4BW8gw/jxXgzPo2veWvByGdOwZKMnz/Gn5/n</latexit><latexit sha1_base64="ZjD4IHx+H8VXHReLBm84SRfuKrg=">AAACHHicbZDLSsNAFIYn9VbrLerSzWARKkJJqmA3QqEblxVsWmhDmEwn7dDJJMxMhBL6IG58FTcuFHHjQvBtnLRZ9OIPAz/fOYc55/djRqWyrF+jsLG5tb1T3C3t7R8cHpnHJ46MEoFJG0csEl0fScIoJ21FFSPdWBAU+ox0/HEzq3eeiJA04o9qEhM3RENOA4qR0sgzrx2vWemHSI38IBXTS3gHHc9eIlea1BaJZ5atqjUTXDd2bsogV8szv/uDCCch4QozJGXPtmLlpkgoihmZlvqJJDHCYzQkPW05Col009lxU3ihyQAGkdCPKzijixMpCqWchL7uzFaUq7UM/lfrJSqouynlcaIIx/OPgoRBFcEsKTiggmDFJtogLKjeFeIREggrnWdJh2CvnrxunFrVtqr2w025Uc/jKIIzcA4qwAa3oAHuQQu0AQbP4BW8gw/jxXgzPo2veWvByGdOwZKMnz/Gn5/n</latexit><latexit sha1_base64="ZjD4IHx+H8VXHReLBm84SRfuKrg=">AAACHHicbZDLSsNAFIYn9VbrLerSzWARKkJJqmA3QqEblxVsWmhDmEwn7dDJJMxMhBL6IG58FTcuFHHjQvBtnLRZ9OIPAz/fOYc55/djRqWyrF+jsLG5tb1T3C3t7R8cHpnHJ46MEoFJG0csEl0fScIoJ21FFSPdWBAU+ox0/HEzq3eeiJA04o9qEhM3RENOA4qR0sgzrx2vWemHSI38IBXTS3gHHc9eIlea1BaJZ5atqjUTXDd2bsogV8szv/uDCCch4QozJGXPtmLlpkgoihmZlvqJJDHCYzQkPW05Col009lxU3ihyQAGkdCPKzijixMpCqWchL7uzFaUq7UM/lfrJSqouynlcaIIx/OPgoRBFcEsKTiggmDFJtogLKjeFeIREggrnWdJh2CvnrxunFrVtqr2w025Uc/jKIIzcA4qwAa3oAHuQQu0AQbP4BW8gw/jxXgzPo2veWvByGdOwZKMnz/Gn5/n</latexit>

V1(r) = VC(r)�⇥(R� r)/R�⇥(r �R)/r<latexit sha1_base64="PjTgMUBsFwrhTLwCA16GfO3247Q=">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</latexit><latexit sha1_base64="PjTgMUBsFwrhTLwCA16GfO3247Q=">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</latexit><latexit sha1_base64="PjTgMUBsFwrhTLwCA16GfO3247Q=">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</latexit><latexit sha1_base64="PjTgMUBsFwrhTLwCA16GfO3247Q=">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</latexit>

V2(r) = ⇥(R� r)/R+⇥(r �R)/r<latexit sha1_base64="nyFxcOcN4Ayt9PHvWiOH9wWBPeE=">AAACIXicbVDLSgMxFM34rPVVdenmYhFapO1MEexGKLhxWUtf0BlKJs20oZkHSUYoQ3/Fjb/ixoUi3Yk/Y/pAtPVA4HDOvdyc40acSWWan8bG5tb2zm5qL71/cHh0nDk5bckwFoQ2SchD0XGxpJwFtKmY4rQTCYp9l9O2O7qb+e1HKiQLg4YaR9Tx8SBgHiNYaamXqUCrV87ZPlZD10vEJA+3AHZjSBXOAdShACJfqsPVjyagUId8SfQyWbNozgHrxFqSLFqi1stM7X5IYp8GinAsZdcyI+UkWChGOJ2k7VjSCJMRHtCupgH2qXSSecIJXGqlD14o9AsUzNXfGwn2pRz7rp6cRZGr3kz8z+vGyqs4CQuiWNGALA55MQcVwqwu6DNBieJjTTARTP8VyBALTJQuNa1LsFYjr5NWuWiZRevhOlutLOtIoXN0gXLIQjeoiu5RDTURQU/oBb2hd+PZeDU+jOlidMNY7pyhPzC+vgFPR56T</latexit><latexit sha1_base64="nyFxcOcN4Ayt9PHvWiOH9wWBPeE=">AAACIXicbVDLSgMxFM34rPVVdenmYhFapO1MEexGKLhxWUtf0BlKJs20oZkHSUYoQ3/Fjb/ixoUi3Yk/Y/pAtPVA4HDOvdyc40acSWWan8bG5tb2zm5qL71/cHh0nDk5bckwFoQ2SchD0XGxpJwFtKmY4rQTCYp9l9O2O7qb+e1HKiQLg4YaR9Tx8SBgHiNYaamXqUCrV87ZPlZD10vEJA+3AHZjSBXOAdShACJfqsPVjyagUId8SfQyWbNozgHrxFqSLFqi1stM7X5IYp8GinAsZdcyI+UkWChGOJ2k7VjSCJMRHtCupgH2qXSSecIJXGqlD14o9AsUzNXfGwn2pRz7rp6cRZGr3kz8z+vGyqs4CQuiWNGALA55MQcVwqwu6DNBieJjTTARTP8VyBALTJQuNa1LsFYjr5NWuWiZRevhOlutLOtIoXN0gXLIQjeoiu5RDTURQU/oBb2hd+PZeDU+jOlidMNY7pyhPzC+vgFPR56T</latexit><latexit sha1_base64="nyFxcOcN4Ayt9PHvWiOH9wWBPeE=">AAACIXicbVDLSgMxFM34rPVVdenmYhFapO1MEexGKLhxWUtf0BlKJs20oZkHSUYoQ3/Fjb/ixoUi3Yk/Y/pAtPVA4HDOvdyc40acSWWan8bG5tb2zm5qL71/cHh0nDk5bckwFoQ2SchD0XGxpJwFtKmY4rQTCYp9l9O2O7qb+e1HKiQLg4YaR9Tx8SBgHiNYaamXqUCrV87ZPlZD10vEJA+3AHZjSBXOAdShACJfqsPVjyagUId8SfQyWbNozgHrxFqSLFqi1stM7X5IYp8GinAsZdcyI+UkWChGOJ2k7VjSCJMRHtCupgH2qXSSecIJXGqlD14o9AsUzNXfGwn2pRz7rp6cRZGr3kz8z+vGyqs4CQuiWNGALA55MQcVwqwu6DNBieJjTTARTP8VyBALTJQuNa1LsFYjr5NWuWiZRevhOlutLOtIoXN0gXLIQjeoiu5RDTURQU/oBb2hd+PZeDU+jOlidMNY7pyhPzC+vgFPR56T</latexit><latexit sha1_base64="nyFxcOcN4Ayt9PHvWiOH9wWBPeE=">AAACIXicbVDLSgMxFM34rPVVdenmYhFapO1MEexGKLhxWUtf0BlKJs20oZkHSUYoQ3/Fjb/ixoUi3Yk/Y/pAtPVA4HDOvdyc40acSWWan8bG5tb2zm5qL71/cHh0nDk5bckwFoQ2SchD0XGxpJwFtKmY4rQTCYp9l9O2O7qb+e1HKiQLg4YaR9Tx8SBgHiNYaamXqUCrV87ZPlZD10vEJA+3AHZjSBXOAdShACJfqsPVjyagUId8SfQyWbNozgHrxFqSLFqi1stM7X5IYp8GinAsZdcyI+UkWChGOJ2k7VjSCJMRHtCupgH2qXSSecIJXGqlD14o9AsUzNXfGwn2pRz7rp6cRZGr3kz8z+vGyqs4CQuiWNGALA55MQcVwqwu6DNBieJjTTARTP8VyBALTJQuNa1LsFYjr5NWuWiZRevhOlutLOtIoXN0gXLIQjeoiu5RDTURQU/oBb2hd+PZeDU+jOlidMNY7pyhPzC+vgFPR56T</latexit>

Short/long-range partitioning � 

�  V1iszerooutsideofR

V1(r) = VC(r)�⇥(R� r)/R

�⇥(r �R)/r<latexit sha1_base64="/y8EWyOt0vrjQl8OwAnaTtVymxc=">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</latexit><latexit sha1_base64="/y8EWyOt0vrjQl8OwAnaTtVymxc=">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</latexit><latexit sha1_base64="/y8EWyOt0vrjQl8OwAnaTtVymxc=">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</latexit><latexit sha1_base64="/y8EWyOt0vrjQl8OwAnaTtVymxc=">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</latexit>


�  V1iszerooutsideofR�  Onlyneedscreeningforinsidespheres;s>R

V1(r) = VC(r)�⇥(R� r)/R




V1(r) = VC(r)�⇥(R� r)/R


� 

�  V2hasinfiniteextent




V1(r) = VC(r)�⇥(R� r)/R


� 

�  V2hasinfiniteextent�  Constantandsmall(1/R)insideR�  Excitonisstronglylocalized




�  UseRPAforspacewithinspheres

V1(r) = VC(r)�⇥(R� r)/R


� 

�  V2hasinfiniteextent�  Constantandsmall(1/R)insideR�  Excitonisstronglylocalized

�  Usemodelscreening


Short/long-range partitioning � Useofmodel

�  ExcitonislocalizedwhereV2issmall:�  ControllableparameterR�  Long-rangedbehaviorofscreeningissimple:

� ModelderivedfromLevine-Louiedielectricfunction�  Z.H.Levine&S.G.Louie,Phys.Rev.B25,6310(1982)�  E.L.Shirley,Ultramicroscopy106,986(2006)

V2(r) ⇡ 1/R<latexit sha1_base64="Prmusepn2Jq6vp8bq0PL0Bp8DE8=">AAACBHicbVDLSsNAFJ3UV62vqMtuBotQNzUpgl0W3LisYh/QhjCZTtqhk5kwMxFL6MKNv+LGhSJu/Qh3/o2TNgttPXDhcM693HtPEDOqtON8W4W19Y3NreJ2aWd3b//APjzqKJFITNpYMCF7AVKEUU7ammpGerEkKAoY6QaTq8zv3hOpqOB3ehoTL0IjTkOKkTaSb5c7fr06iJAeB2EqZ2dwgOJYigfont/6dsWpOXPAVeLmpAJytHz7azAUOIkI15ghpfquE2svRVJTzMisNEgUiRGeoBHpG8pRRJSXzp+YwVOjDGEopCmu4Vz9PZGiSKlpFJjO7Fy17GXif14/0WHDSymPE004XiwKEwa1gFkicEglwZpNDUFYUnMrxGMkEdYmt5IJwV1+eZV06jXXqbk3F5VmI4+jCMrgBFSBCy5BE1yDFmgDDB7BM3gFb9aT9WK9Wx+L1oKVzxyDP7A+fwAOhJcH</latexit><latexit sha1_base64="Prmusepn2Jq6vp8bq0PL0Bp8DE8=">AAACBHicbVDLSsNAFJ3UV62vqMtuBotQNzUpgl0W3LisYh/QhjCZTtqhk5kwMxFL6MKNv+LGhSJu/Qh3/o2TNgttPXDhcM693HtPEDOqtON8W4W19Y3NreJ2aWd3b//APjzqKJFITNpYMCF7AVKEUU7ammpGerEkKAoY6QaTq8zv3hOpqOB3ehoTL0IjTkOKkTaSb5c7fr06iJAeB2EqZ2dwgOJYigfont/6dsWpOXPAVeLmpAJytHz7azAUOIkI15ghpfquE2svRVJTzMisNEgUiRGeoBHpG8pRRJSXzp+YwVOjDGEopCmu4Vz9PZGiSKlpFJjO7Fy17GXif14/0WHDSymPE004XiwKEwa1gFkicEglwZpNDUFYUnMrxGMkEdYmt5IJwV1+eZV06jXXqbk3F5VmI4+jCMrgBFSBCy5BE1yDFmgDDB7BM3gFb9aT9WK9Wx+L1oKVzxyDP7A+fwAOhJcH</latexit><latexit sha1_base64="Prmusepn2Jq6vp8bq0PL0Bp8DE8=">AAACBHicbVDLSsNAFJ3UV62vqMtuBotQNzUpgl0W3LisYh/QhjCZTtqhk5kwMxFL6MKNv+LGhSJu/Qh3/o2TNgttPXDhcM693HtPEDOqtON8W4W19Y3NreJ2aWd3b//APjzqKJFITNpYMCF7AVKEUU7ammpGerEkKAoY6QaTq8zv3hOpqOB3ehoTL0IjTkOKkTaSb5c7fr06iJAeB2EqZ2dwgOJYigfont/6dsWpOXPAVeLmpAJytHz7azAUOIkI15ghpfquE2svRVJTzMisNEgUiRGeoBHpG8pRRJSXzp+YwVOjDGEopCmu4Vz9PZGiSKlpFJjO7Fy17GXif14/0WHDSymPE004XiwKEwa1gFkicEglwZpNDUFYUnMrxGMkEdYmt5IJwV1+eZV06jXXqbk3F5VmI4+jCMrgBFSBCy5BE1yDFmgDDB7BM3gFb9aT9WK9Wx+L1oKVzxyDP7A+fwAOhJcH</latexit><latexit sha1_base64="Prmusepn2Jq6vp8bq0PL0Bp8DE8=">AAACBHicbVDLSsNAFJ3UV62vqMtuBotQNzUpgl0W3LisYh/QhjCZTtqhk5kwMxFL6MKNv+LGhSJu/Qh3/o2TNgttPXDhcM693HtPEDOqtON8W4W19Y3NreJ2aWd3b//APjzqKJFITNpYMCF7AVKEUU7ammpGerEkKAoY6QaTq8zv3hOpqOB3ehoTL0IjTkOKkTaSb5c7fr06iJAeB2EqZ2dwgOJYigfont/6dsWpOXPAVeLmpAJytHz7azAUOIkI15ghpfquE2svRVJTzMisNEgUiRGeoBHpG8pRRJSXzp+YwVOjDGEopCmu4Vz9PZGiSKlpFJjO7Fy17GXif14/0WHDSymPE004XiwKEwa1gFkicEglwZpNDUFYUnMrxGMkEdYmt5IJwV1+eZV06jXXqbk3F5VmI4+jCMrgBFSBCy5BE1yDFmgDDB7BM3gFb9aT9WK9Wx+L1oKVzxyDP7A+fwAOhJcH</latexit>

✏�10 /r

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Short/long-range partitioning �  TypicalRis3.5–5.5Bohr

�  Thisisscreen.shells{}�  Alsocnbse.rad{}

�  Canrunmanyscreen.shells,chooseasingleonefor

�  Typicalsis8Bohr�  Need𝜒[G(r,r’)]withinthespheres

Results �  ropt–thescreeningpotentialfromthevalence

�  Column1:radius�  Column2:V2(modeledscreenedpotentialofshell)�  Column3:V1(RPAscreenedhole–shell)�  Column4:V1+V2

�  rpot–thetotal,screened,core-holepotential�  SCREEN/zF_0001/n01l00/

�  Element&index�  Principleandangularquantumnumbersofedge

Converging the screening � Defaultsareprettygood�  Lookatchangestoropt�  Thingstocheck

1)  Numberofbands(andsometimesk-points)2)  R–theshellradiusforthelocalRPA

Plot the screening potential �  ScreeningisinSCREEN�  Eachatomicsitegetsadirectory

�  zN_0001&zN_0002�  TheNO3nitrogenisthe2nd

�  Separatedbycorelevel�  n01l00=1s(n02l01=2p)

�  Separatedbyshort/longpartition�  zR4.00=4Bohr

0

0.2

0.4

0.6

0.8

1

1.2

1.4

0 1 2 3 4 5 6 7 8 9 10

V ind

(Ha.

)

Distance (a.u.)

’SCREEN/zN_0002/n01l00/zR4.00/ropt’ u 1:4

Plot the screening potential �  p‘SCREEN/zN_0002/n01l00/zR4.00/ropt’u1:4

�  1:theradialgrid�  2:long-rangemodel�  3:short-rangeRPA�  4:total

0

0.2

0.4

0.6

0.8

1

1.2

1.4

0 1 2 3 4 5 6 7 8 9 10

V ind

(Ha.

)

Distance (a.u.)

’SCREEN/zN_0002/n01l00/zR4.00/ropt’ u 1:4

Converge the screening �  Startthenextrun,thenexplain�  Savebothscreeningandspectra

�  >mvSCREENSCREEN.1�  >mvCNBSECNBSE.1

�  EditAN.in�  screen.nbands200

�  >sbatchrunit

Converging the screening

� Usefinitenumberofbandsandk-points�  Remarkablyfewk-points

�  2x2x2gridworksformostsystems� Moreformetals,verysmallunitcells�  Advantageoflocalapproach�  screen.nkpt{}

G0(E) =X

nk

†nk nk


�0(1, 2) = �iG0(1, 2)G0(2, 1+)

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� Usefinitenumberofbandsandk-points�  Remarkablyfewk-points� Aimforabout100eVworthofbands

�  screen.nbands

G0(E) =X

nk

†nk nk


�0(1, 2) = �iG0(1, 2)G0(2, 1+)



� Usefinitenumberofbandsandk-points�  Remarkablyfewk-points� Aimforabout100eVworthofbands�  Re-runcalculationtocheck

� Whichiswhatwejustdid

G0(E) =X

nk

†nk nk


�0(1, 2) = �iG0(1, 2)G0(2, 1+)


0

0.2

0.4

0.6

0.8

1

1.2

1.4

0 1 2 3 4 5 6 7 8 9 10

V ind

(Ha.

)

Distance (a.u.)

’SCREEN.1/zN_0002/n01l00/zR4.00/ropt’ u 1:4’SCREEN/zN_0002/n01l00/zR4.00/ropt’ u 1:4

Converge the screening potential �  Plotthetwopotentials

�  >gnuplot�  >plot‘SCREEN.1/zN_0002/n01l00/zR4.00/ropt’u1:4wl�  >replot‘SCREEN/zN_0002/n01l00/zR4.00/ropt’u1:4wl

�  Close�  Morebands=morescreening

0

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0.001

0.0015

0.002

0.0025

0.003

-10 -5 0 5 10 15

Inte

nsity

(arb

. uni

ts)

Relative Energy (eV)

’CNBSE.1/absspct_N_.0002_1s_01’’CNBSE/absspct_N_.0002_1s_01’

Converge the screening potential �  Plotthespectra

�  CNBSE.1/absspct_N_.0002_1s_01�  CNBSE/absspct_N_.0002_1s_01

�  Morescreening�  Lessexcitonbinding�  Spectralweightshiftshigher

�  Onlyslightchanges�  Probablyclosetoconverged

Converging the screening �  Short/long-rangepartitioningradiusR�  ScreenedpotentialshouldbeindependentofR

�  Iscorrect?�  IsRlargeenough?

�  Canrunseveralradii�  screen.shells{}�  Bohr,roundedto2decimalplaces�  Only1isusedinBSE(cnbse.rad)

✏�10

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Core-level (chemical) shifts �  Firstwe’llkickoffthenextrun

�  EditAN.in�  Change“calcxas”to“calcxes”

�  Absorption→Emission�  >sbatchrunit

�  I’llprobablygotoofasthere,butslideswillbeavailablelater

Core-level (chemical) shifts �  Core-levelbindingenergiesdependonchemicalenvironment

�  Discoveredinthe1920sbygroupofManneSiegbahn�  FoundationofXPS/ESCA

�  Correlatebindingenergywithoxidationstate

�  Previously(earliersessions)showedrelativeenergy�  Spectralshapecomparabletoexperiment�  Absoluteenergyscaleoffsettomatch

Core-level (chemical) shifts � Howmuchfittingisacceptable?�  Relativeshiftsneededformostsystems

�  Imperfectcrystals�  Vibrationaldisorder�  Amorphoussamplesorliquids

� Multipleoxidationstates�  Explicitly,e.g.,NH4NO3

�  Surfacesorinterfaces

� OCEANneeds1fitfactorperedge&pseudopotential

Core-level (chemical) shifts � OCEANneeds1fitfactorperedge&pseudopotential

�  Ti1s,Ti2s,andTi2p→3differentshifts�  GoodbetweenTimetal,TiO2,TiS2,orLixTiyOz

� Worksok� Water:PhysRevB85,045101(2012)&NanoLetters17,1034(2017)�  Batterycathodes:J.Am.Chem.Soc.139,16591(2017)�  NH4NO4:PhysRevB90,205207(2014);94,035163(2016)�  Cu2Osurfaces:ChemMater30,1912(2018)

� Morebenchmarks/stresstestsareinprogress

Core-level shifts with OCEAN � Onceagain,nocoreorbitalswithpseudopotentialDFT� DFTtotalenergiesforcoreorbitalsareunreliableanyway

Core-level shifts with OCEAN � Onceagain,nocoreorbitalswithpseudopotentialDFT� DFTtotalenergiesforcoreorbitalsareunreliableanyway1)  Assumethecoreorbitalisindependentofenvironment•  Ti1sisthesameinmetalastheoxideasthe…

Core-level shifts with OCEAN � Onceagain,nocoreorbitalswithpseudopotentialDFT� DFTtotalenergiesforcoreorbitalsareunreliableanyway1)  Assumethecoreorbitalisindependentofenvironment•  Ti1sisthesameinmetalastheoxideasthe…

2)  Energyoforbital•  •  •  Externaliseverythingthatchanges,i.e.,totalKohn-Shampotential• 

"1s = h 1s|H| 1si<latexit sha1_base64="IjKlTnqxZqSE+x4fmBYcx1sdoVM=">AAACM3icbVDLSgMxFM34tr6qLt0Ei+CqzIhgN4LgRlwpWBU6pdxJb9vQTGZI7hTK0H9y44+4EMSFIm79B9MHPqoHAueec2+Se6JUSUu+/+TNzM7NLywuLRdWVtfWN4qbW9c2yYzAqkhUYm4jsKikxipJUnibGoQ4UngTdU+H/k0PjZWJvqJ+ivUY2lq2pAByUqN4HvbAYGqlclUe2AE/5qEC3VbIQyePtdBdQTzsAOVnX9W3a0b9jWLJL/sj8L8kmJASm+CiUXwIm4nIYtQkFFhbC/yU6jkYkkLhoBBmFlMQXWhjzVENMdp6Ptp5wPec0uStxLijiY/UnxM5xNb248h1xkAdO+0Nxf+8WkatSj2XOs0ItRg/1MoUp4QPA+RNaVCQ6jsCwkj3Vy46YECQi7ngQgimV/5Lrg/KgV8OLg9LJ5VJHEtsh+2yfRawI3bCztgFqzLB7tgje2Gv3r337L157+PWGW8ys81+wfv4BHCbq1k=</latexit><latexit sha1_base64="IjKlTnqxZqSE+x4fmBYcx1sdoVM=">AAACM3icbVDLSgMxFM34tr6qLt0Ei+CqzIhgN4LgRlwpWBU6pdxJb9vQTGZI7hTK0H9y44+4EMSFIm79B9MHPqoHAueec2+Se6JUSUu+/+TNzM7NLywuLRdWVtfWN4qbW9c2yYzAqkhUYm4jsKikxipJUnibGoQ4UngTdU+H/k0PjZWJvqJ+ivUY2lq2pAByUqN4HvbAYGqlclUe2AE/5qEC3VbIQyePtdBdQTzsAOVnX9W3a0b9jWLJL/sj8L8kmJASm+CiUXwIm4nIYtQkFFhbC/yU6jkYkkLhoBBmFlMQXWhjzVENMdp6Ptp5wPec0uStxLijiY/UnxM5xNb248h1xkAdO+0Nxf+8WkatSj2XOs0ItRg/1MoUp4QPA+RNaVCQ6jsCwkj3Vy46YECQi7ngQgimV/5Lrg/KgV8OLg9LJ5VJHEtsh+2yfRawI3bCztgFqzLB7tgje2Gv3r337L157+PWGW8ys81+wfv4BHCbq1k=</latexit><latexit sha1_base64="IjKlTnqxZqSE+x4fmBYcx1sdoVM=">AAACM3icbVDLSgMxFM34tr6qLt0Ei+CqzIhgN4LgRlwpWBU6pdxJb9vQTGZI7hTK0H9y44+4EMSFIm79B9MHPqoHAueec2+Se6JUSUu+/+TNzM7NLywuLRdWVtfWN4qbW9c2yYzAqkhUYm4jsKikxipJUnibGoQ4UngTdU+H/k0PjZWJvqJ+ivUY2lq2pAByUqN4HvbAYGqlclUe2AE/5qEC3VbIQyePtdBdQTzsAOVnX9W3a0b9jWLJL/sj8L8kmJASm+CiUXwIm4nIYtQkFFhbC/yU6jkYkkLhoBBmFlMQXWhjzVENMdp6Ptp5wPec0uStxLijiY/UnxM5xNb248h1xkAdO+0Nxf+8WkatSj2XOs0ItRg/1MoUp4QPA+RNaVCQ6jsCwkj3Vy46YECQi7ngQgimV/5Lrg/KgV8OLg9LJ5VJHEtsh+2yfRawI3bCztgFqzLB7tgje2Gv3r337L157+PWGW8ys81+wfv4BHCbq1k=</latexit><latexit sha1_base64="IjKlTnqxZqSE+x4fmBYcx1sdoVM=">AAACM3icbVDLSgMxFM34tr6qLt0Ei+CqzIhgN4LgRlwpWBU6pdxJb9vQTGZI7hTK0H9y44+4EMSFIm79B9MHPqoHAueec2+Se6JUSUu+/+TNzM7NLywuLRdWVtfWN4qbW9c2yYzAqkhUYm4jsKikxipJUnibGoQ4UngTdU+H/k0PjZWJvqJ+ivUY2lq2pAByUqN4HvbAYGqlclUe2AE/5qEC3VbIQyePtdBdQTzsAOVnX9W3a0b9jWLJL/sj8L8kmJASm+CiUXwIm4nIYtQkFFhbC/yU6jkYkkLhoBBmFlMQXWhjzVENMdp6Ptp5wPec0uStxLijiY/UnxM5xNb248h1xkAdO+0Nxf+8WkatSj2XOs0ItRg/1MoUp4QPA+RNaVCQ6jsCwkj3Vy46YECQi7ngQgimV/5Lrg/KgV8OLg9LJ5VJHEtsh+2yfRawI3bCztgFqzLB7tgje2Gv3r337L157+PWGW8ys81+wfv4BHCbq1k=</latexit>

"1s = h 1s|H 0| 1si+ h 1s|vext| 1si<latexit sha1_base64="GoHztDTiN8femfN26evU52f6VI4=">AAACfHicfVFNa9wwEJXdJE03X0577KEi25KUkMUuoc0lEOglxxSym8DamLF2dldElo00XroY/4r+s976U3Ip1X6UpNm2AxJv3ps3kkZZqaSlMPzh+c/W1jeeb75obW3v7O4F+y97tqiMwK4oVGFuM7CopMYuSVJ4WxqEPFN4k919nuk3EzRWFvqapiUmOYy0HEoB5Kg0+BZPwGBppXJZHdmGn/NYgR4p5LGjF1zsWhCPx0D1ZXP4O32QzcJw/H/rpEljwq9k8trtzT/bpEE77ITz4KsgWoI2W8ZVGnyPB4WoctQkFFjbj8KSkhoMSaGwacWVxRLEHYyw76CGHG1Sz4fX8HeOGfBhYdzSxOfsY0cNubXTPHOVOdDYPtVm5N+0fkXDs6SWuqwItVgcNKwUp4LPfoIPpEFBauoACCPdXbkYgwFB7r9abgjR0yevgt6HThR2oi+n7Yuz5Tg22Wt2wI5YxD6xC3bJrliXCXbvvfGOvPfeT/+tf+yfLEp9b+l5xf4I/+MvTprCfw==</latexit><latexit sha1_base64="GoHztDTiN8femfN26evU52f6VI4=">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</latexit><latexit sha1_base64="GoHztDTiN8femfN26evU52f6VI4=">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</latexit><latexit sha1_base64="GoHztDTiN8femfN26evU52f6VI4=">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</latexit>

"1s = X1s + h 1s|vKS| 1si<latexit sha1_base64="8zMDVCoghe4OXc8YeFMhh/OXiQY=">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</latexit><latexit sha1_base64="8zMDVCoghe4OXc8YeFMhh/OXiQY=">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</latexit><latexit sha1_base64="8zMDVCoghe4OXc8YeFMhh/OXiQY=">AAACSXicbVBNSxtBGJ5N+pGmH6567GUwFAqFsFsK9SIIXgQvEU0MZEP67uRNMmR2dpl5NzQs+XtevHnzP3jxYCmenGRDa2NfGHjm+ZiPJ86UtBQEN16l+uLlq9e1N/W3795/2PK3dzo2zY3AtkhVaroxWFRSY5skKexmBiGJFV7E06OlfjFDY2Wqz2meYT+BsZYjKYAcNfB/RDMwmFmp3K4I7YIf8G4JvvBIgR4r5JHTSy5yZxGPJkDFbDGICH+SSYqTsz/KX6cpswO/ETSD1fDnIFyDBltPa+BfR8NU5AlqEgqs7YVBRv0CDEmhcFGPcosZiCmMseeghgRtv1g1seCfHDPko9S4pYmv2KeJAhJr50nsnAnQxG5qS/J/Wi+n0X6/kDrLCbUoLxrlilPKl7XyoTQoSM0dAGGkeysXEzAgyJVfdyWEm19+Djpfm2HQDE+/NQ7313XU2Ee2xz6zkH1nh+yYtVibCXbJbtk9++VdeXfeb++htFa8dWaX/TOV6iNyKrM3</latexit><latexit sha1_base64="8zMDVCoghe4OXc8YeFMhh/OXiQY=">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</latexit>

Core-level shifts with OCEAN 1)  Assumethecoreorbitalisindependentofenvironment2)  Energyoforbital:3)  Systemsrelaxes/screens

�  Removechargetoinfinity�  �  DependsonscreenedCoulomb


� = 1/2W<latexit sha1_base64="Hdf8IZQBUUuSBHvDL3T7ZwT1SdA=">AAACE3icbZDLSsNAFIYn9VbrLerChZvBIrgqSRHsRijowmUFe4EmlMl00g6dXJg5EUvIY/gEbvUJ3IlbH8AH8D2ctFnY1h8Gfv5zDufM58WCK7Csb6O0tr6xuVXeruzs7u0fmIdHHRUlkrI2jUQkex5RTPCQtYGDYL1YMhJ4gnW9yU1e7z4yqXgUPsA0Zm5ARiH3OSWgo4F54twyAQRfY0f5ktDUztJ6hrsDs2rVrJnwqrELU0WFWgPzxxlGNAlYCFQQpfq2FYObEgmcCpZVnESxmNAJGbG+tiEJmHLT2QcyfK6TIfYjqV8IeJb+nUhJoNQ08HRnQGCslmt5+F+tn4DfcFMexgmwkM4X+YnAEOGcBh5yySiIqTaESq5vxXRMNAfQzBa2POV0sormYi9TWDWdes22avb9ZbXZKAiV0Sk6QxfIRleoie5QC7URRRl6Qa/ozXg23o0P43PeWjKKmWO0IOPrFzEdnXw=</latexit><latexit sha1_base64="Hdf8IZQBUUuSBHvDL3T7ZwT1SdA=">AAACE3icbZDLSsNAFIYn9VbrLerChZvBIrgqSRHsRijowmUFe4EmlMl00g6dXJg5EUvIY/gEbvUJ3IlbH8AH8D2ctFnY1h8Gfv5zDufM58WCK7Csb6O0tr6xuVXeruzs7u0fmIdHHRUlkrI2jUQkex5RTPCQtYGDYL1YMhJ4gnW9yU1e7z4yqXgUPsA0Zm5ARiH3OSWgo4F54twyAQRfY0f5ktDUztJ6hrsDs2rVrJnwqrELU0WFWgPzxxlGNAlYCFQQpfq2FYObEgmcCpZVnESxmNAJGbG+tiEJmHLT2QcyfK6TIfYjqV8IeJb+nUhJoNQ08HRnQGCslmt5+F+tn4DfcFMexgmwkM4X+YnAEOGcBh5yySiIqTaESq5vxXRMNAfQzBa2POV0sormYi9TWDWdes22avb9ZbXZKAiV0Sk6QxfIRleoie5QC7URRRl6Qa/ozXg23o0P43PeWjKKmWO0IOPrFzEdnXw=</latexit><latexit sha1_base64="Hdf8IZQBUUuSBHvDL3T7ZwT1SdA=">AAACE3icbZDLSsNAFIYn9VbrLerChZvBIrgqSRHsRijowmUFe4EmlMl00g6dXJg5EUvIY/gEbvUJ3IlbH8AH8D2ctFnY1h8Gfv5zDufM58WCK7Csb6O0tr6xuVXeruzs7u0fmIdHHRUlkrI2jUQkex5RTPCQtYGDYL1YMhJ4gnW9yU1e7z4yqXgUPsA0Zm5ARiH3OSWgo4F54twyAQRfY0f5ktDUztJ6hrsDs2rVrJnwqrELU0WFWgPzxxlGNAlYCFQQpfq2FYObEgmcCpZVnESxmNAJGbG+tiEJmHLT2QcyfK6TIfYjqV8IeJb+nUhJoNQ08HRnQGCslmt5+F+tn4DfcFMexgmwkM4X+YnAEOGcBh5yySiIqTaESq5vxXRMNAfQzBa2POV0sormYi9TWDWdes22avb9ZbXZKAiV0Sk6QxfIRleoie5QC7URRRl6Qa/ozXg23o0P43PeWjKKmWO0IOPrFzEdnXw=</latexit><latexit sha1_base64="Hdf8IZQBUUuSBHvDL3T7ZwT1SdA=">AAACE3icbZDLSsNAFIYn9VbrLerChZvBIrgqSRHsRijowmUFe4EmlMl00g6dXJg5EUvIY/gEbvUJ3IlbH8AH8D2ctFnY1h8Gfv5zDufM58WCK7Csb6O0tr6xuVXeruzs7u0fmIdHHRUlkrI2jUQkex5RTPCQtYGDYL1YMhJ4gnW9yU1e7z4yqXgUPsA0Zm5ARiH3OSWgo4F54twyAQRfY0f5ktDUztJ6hrsDs2rVrJnwqrELU0WFWgPzxxlGNAlYCFQQpfq2FYObEgmcCpZVnESxmNAJGbG+tiEJmHLT2QcyfK6TIfYjqV8IeJb+nUhJoNQ08HRnQGCslmt5+F+tn4DfcFMexgmwkM4X+YnAEOGcBh5yySiIqTaESq5vxXRMNAfQzBa2POV0sormYi9TWDWdes22avb9ZbXZKAiV0Sk6QxfIRleoie5QC7URRRl6Qa/ozXg23o0P43PeWjKKmWO0IOPrFzEdnXw=</latexit>

Core-level shifts with OCEAN 1)  Assumethecoreorbitalisindependentofenvironment2)  Energyoforbital:3)  Systemsrelaxes/screens

�  Removechargetoinfinity�  �  DependsonscreenedCoulomb

4)  Evaluatebothtermsattheatomiccoordinateτ�  Assumingthecoreorbitalissmall

� 


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Core-level shifts with OCEAN � 

� Accurateenoughtocombine�  Differentmoleculardynamicssnapshots�  Differentchemicalvalences

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XES of NH4NO3 �  >gnuplot�  >p‘CNBSE/xesspct_N_.0001_1s_01’�  rep‘CNBSE/xesspct_N_.0002_1s_01’

�  ThisassumesNO3andNH4havesameN1sbindingenergy�  ButoneNisoxidized,onereduced�  Needcore-levelshifts 0

0.001

0.002

0.003

0.004

0.005

0.006

-30 -25 -20 -15 -10 -5 0 5

Inte

nsity

(arb

. uni

ts)


’CNBSE/xesspct_N_.0001_1s_01’’CNBSE/xesspct_N_.0002_1s_01’

XES of NH4NO3 �  EditAN.inagain�  Removethe‘#’frominfrontof“core_offset.true.”

�  A‘#’isacomment�  Thecodewon’treadanythingthatfollowsa‘#’

�  >sbatchrunit

0

0.001

0.002

0.003

0.004

0.005

0.006

-30 -25 -20 -15 -10 -5 0 5

Inte

nsity

(arb

. uni

ts)


’CNBSE/xesspct_N_.0001_1s_01’’CNBSE/xesspct_N_.0002_1s_01’

XES of NH4NO3 �  >gnuplot�  >p‘CNBSE/xesspct_N_.0001_1s_01’�  rep‘CNBSE/xesspct_N_.0002_1s_01’

� Nowthecodecalculatesshifts�  4eVshiftbetweenthetwoN’s�  Previously0eVwastheconductionbandminimum

�  Nowitisthe0oftheDFTcalculation

Core-level shifts with OCEAN �  3optionsforcore_offsetflag

�  .false.–Default,noshifts�  .true.–Calculateanaverageshiftof0�  Anynumber–UsethisasXforcalculatingtheshift

� Usinganumberforcore_offset�  Dependsonpseudopotentialandedge�  Needtousetocomparebetweencells

�  MDcalculations�  Chemicalreactions

Core-level shifts with OCEAN � Usinganumberforcore_offset

�  Runonesystemwith“core_offset.true.”�  OCEANwillgiveyouthenumber

�  >lessSCREEN/core_shift.log

� Use“core_offset120.25457”insubsequentruns

OCEAN Tutorial, Session...

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