Keywords
Massively parallelPerturbation theory (quantum mechanics)Computer scienceStatistical physicsPhysicsQuantum mechanicsParallel computing
Affiliated Institutions
Related Publications
Fast linear scaling second-order Møller-Plesset perturbation theory (MP2) using local and density fitting approximations
We apply density fitting approximations to generate the 2-electron integrals in local MP2 (LMP2) to produce a method denoted DF-LMP2. The method can equally be seen as a local v...
Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations
The convergence of the second-order Møller–Plesset perturbation theory (MP2) correlation energy with the cardinal number X is investigated for the correlation consistent basis-s...
CC2 excitation energy calculations on large molecules using the resolution of the identity approximation
A new implementation of the approximate coupled cluster singles and doubles method CC2 is reported, which is suitable for large scale integral-direct calculations. It employs th...
Effects of electron correlation in the calculation of nuclear magnetic resonance chemical shifts
Using second-order many-body perturbation theory [MBPT(2)] and the gauge-including atomic orbital (GIAO) ansatz, electron correlation effects are investigated in the calculation...
An implementation of RI–SCF on parallel computers
The resolution of the identity (RI) approximation to the Hartree–Fock method was implemented within the NWChem suite of ab initio programs for parallel computers. After a descri...
Publication Info
- Year
- 1996
- Type
- article
- Volume
- 250
- Issue
- 5-6
- Pages
- 477-484
- Citations
- 242
- Access
- Closed
External Links
Social Impact
Altmetric
PlumX Metrics
Social media, news, blog, policy document mentions
Citation Metrics
242
OpenAlex
Cite This
David E. Bernholdt,
Robert J. Harrison
(1996).
Large-scale correlated electronic structure calculations: the RI-MP2 method on parallel computers.
Chemical Physics Letters
, 250
(5-6)
, 477-484.
https://doi.org/10.1016/0009-2614(96)00054-1
Identifiers
- DOI
- 10.1016/0009-2614(96)00054-1