Szabados, Á. and Margócsy, Á. (2017) Ring coupled-cluster doubles correction to geminal wavefunctions. Molecular Physics. ISSN 0026-8976, ESSN: 1362-3028
|
Text
apsg_ringccd.pdf - Accepted Version Download (127kB) | Preview |
Abstract
A ring approximation in coupled cluster (CC) theory is worked out at the multi reference (MR) level. The underlying CC framework is based on generalized normal ordering and applies the corresponding generalized Wick-theorem. Contractions among cluster operators is avoided by adopting a normal ordered exponential Ansatz. The MR ring CC doubles (MR rCCD) theory is found to represent a companion to the previously introduced extended random phase approximation (ERPA). Equations for wavefunction parameters are derived in parallel and compared. Condition for the ground state consistent with ERPA is obtained. This paves the way towards comparison with the ERPA based correction to the Antisymmetrized Product of Strongly Orthogonal Geminal (APSG) reference, ERPA-APSG.
| Item Type: | Article |
|---|---|
| Subjects: | Q Science / természettudomány > QD Chemistry / kémia > QD02 Physical chemistry / fizikai kémia |
| Depositing User: | dr. Ágnes Szabados |
| Date Deposited: | 29 Sep 2017 18:12 |
| Last Modified: | 29 Sep 2017 18:12 |
| URI: | http://real.mtak.hu/id/eprint/64436 |
Actions (login required)
 |
Edit Item |
