Local random phase approximation with projected oscillator orbitals
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| 024 | 7 | 0 | |a 10.1007/s00214-015-1751-2 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00214-015-1751-2 | ||
| 245 | 0 | 0 | |a Local random phase approximation with projected oscillator orbitals |h [Elektronische Daten] |c [Bastien Mussard, János Ángyán] |
| 520 | 3 | |a An approximation to the many-body London dispersion energy in molecular systems is expressed as a functional of the occupied orbitals only. The method is based on the local-RPA theory. The occupied orbitals are localized molecular orbitals, and the virtual space is described by projected oscillator orbitals, i.e., functions obtained by multiplying occupied localized orbitals with solid spherical harmonic polynomials having their origin at the orbital centroids. Since we are interested in the long-range part of the correlation energy, responsible for dispersion forces, the electron repulsion is approximated by its multipolar expansion. This procedure leads to a fully non-empirical long-range correlation energy expression. Molecular dispersion coefficients calculated from determinant wave functions obtained by a range-separated hybrid method reproduce experimental values with <15% error. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a RPA |2 nationallicence | |
| 690 | 7 | |a Oscillator orbitals |2 nationallicence | |
| 690 | 7 | |a London dispersion energy |2 nationallicence | |
| 690 | 7 | |a Dispersion coefficient |2 nationallicence | |
| 690 | 7 | |a Local correlation method |2 nationallicence | |
| 700 | 1 | |a Mussard |D Bastien |u Institut du Calcul et de la Simulation, Sorbonne Universités, UPMC Univ Paris 06, 75005, Paris, France |4 aut | |
| 700 | 1 | |a Ángyán |D János |u Institut Jean Barriol, CRM2, UMR 7036, Université de Lorraine, 54506, Vandoeuvre-lès-Nancy, France |4 aut | |
| 773 | 0 | |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/12(2015-12-01), 1-16 |x 1432-881X |q 134:12<1 |1 2015 |2 134 |o 214 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00214-015-1751-2 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00214-015-1751-2 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Mussard |D Bastien |u Institut du Calcul et de la Simulation, Sorbonne Universités, UPMC Univ Paris 06, 75005, Paris, France |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Ángyán |D János |u Institut Jean Barriol, CRM2, UMR 7036, Université de Lorraine, 54506, Vandoeuvre-lès-Nancy, France |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/12(2015-12-01), 1-16 |x 1432-881X |q 134:12<1 |1 2015 |2 134 |o 214 | ||