Orbital Density Reconstruction for Molecules
Physical review letters Volume 107 Issue 19
Page 193002-1-193002-5
published_at 2011-11-04
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| File | |
| Title ( eng ) |
Orbital Density Reconstruction for Molecules
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| Creator |
Dauth M.
Körzdörfer T.
Kümmel S.
Ziroff J.
Wiessner M.
Scholl A.
Reinert F.
Arita M.
Shimada K.
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| Source Title |
Physical review letters
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| Volume | 107 |
| Issue | 19 |
| Start Page | 193002-1 |
| End Page | 193002-5 |
| Abstract |
The experimental imaging of electronic orbitals has allowed one to gain a fascinating picture of quantum effects. We here show that the energetically high-lying orbitals that are accessible to experimental visualization in general differ, depending on which approach is used to calculate the orbitals. Therefore, orbital imaging faces the fundamental question of which orbitals are the ones that are visualized. Combining angular-resolved photoemission experiments with first-principles calculations, we show that the orbitals from self-interaction-free Kohn-Sham density functional theory are the ones best suited for the orbital-based interpretation of photoemission.
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| NDC |
Physics [ 420 ]
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| Language |
eng
|
| Resource Type | journal article |
| Publisher |
The American Physical Society
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| Date of Issued | 2011-11-04 |
| Rights |
Copyright (c) 2011 The American Physical Society
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| Publish Type | Version of Record |
| Access Rights | open access |
| Source Identifier |
[ISSN] 0031-9007
[DOI] 10.1103/PhysRevLett.107.193002
[NCID] AA00773679
[DOI] http://dx.doi.org/10.1103/PhysRevLett.107.193002
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