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| 001 | 172780 | ||
| 005 | 20210129214514.0 | ||
| 024 | 7 | _ | |a 10.1063/1.4899072 |2 doi |
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| 037 | _ | _ | |a FZJ-2014-06221 |
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| 100 | 1 | _ | |a Lathiotakis, Nektarios N. |0 P:(DE-HGF)0 |b 0 |e Corresponding Author |
| 245 | _ | _ | |a Quasi-particle energy spectra in local reduced density matrix functional theory |
| 260 | _ | _ | |a Melville, NY |c 2014 |b American Institute of Physics |
| 336 | 7 | _ | |a article |2 DRIVER |
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| 520 | _ | _ | |a Recently, we introduced [N. N. Lathiotakis, N. Helbig, A. Rubio, and N. I. Gidopoulos, Phys. Rev. A90, 032511 (2014)] local reduced density matrix functional theory (local RDMFT), a theoretical scheme capable of incorporating static correlation effects in Kohn-Sham equations. Here, we apply local RDMFT to molecular systems of relatively large size, as a demonstration of its computational efficiency and its accuracy in predicting single-electron properties from the eigenvalue spectrum of the single-particle Hamiltonian with a local effective potential. We present encouraging results on the photoelectron spectrum of molecular systems and the relative stability of C20 isotopes. In addition, we propose a modelling of the fractional occupancies as functions of the orbital energies that further improves the efficiency of the method useful in applications to large systems and solids. |
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| 700 | 1 | _ | |a Helbig, Nicole |0 P:(DE-Juel1)144936 |b 1 |u fzj |
| 700 | 1 | _ | |a Rubio, Angel |0 P:(DE-HGF)0 |b 2 |
| 700 | 1 | _ | |a Gidopoulos, Nikitas I. |0 P:(DE-HGF)0 |b 3 |
| 773 | _ | _ | |a 10.1063/1.4899072 |g Vol. 141, no. 16, p. 164120 - |0 PERI:(DE-600)1473050-9 |n 16 |p 164120 |t The @journal of chemical physics |v 141 |y 2014 |x 0021-9606 |
| 856 | 4 | _ | |u https://juser.fz-juelich.de/record/172780/files/FZJ-2014-06221.pdf |y OpenAccess |
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