# Orbital-invariant second-order many-body perturbation theory on parallel computers: An approach for large molecules

## Related Articles

- MPI/OpenMP hybrid parallel implementation of second-order MÃ¸ller-Plesset perturbation theory using numerical quadratures. Ishimura, Kazuya; Ten-no, Seiichiro // Theoretical Chemistry Accounts: Theory, Computation, & Modeling;Oct2011, Vol. 130 Issue 2/3, p317
An algorithm for massively parallel computers is developed for energy calculations of second-order MÃ¸ller-Plesset (MP2) perturbation theory with numerical quadratures. Message Passing Interface (MPI) and Open Multi-Processing (OpenMP) technologies are utilized for inter-node and intra-node...

- Removal of pressure and free energy artifacts in charged periodic systems via net charge.... Bogusz, Stephen; Cheatham III, Thomas E. // Journal of Chemical Physics;5/1/1998, Vol. 108 Issue 17, p7070
Focuses on the removal of pressure and free energy artifacts in charged periodic systems through net charge corrections to the Ewald potential. Background of electrostatic energy theory; Results of gas, solid and liquid phase calculations; Vaporization of sodium chloride crystal using free...

- A new approach to the efficient basis set for accurate molecular calculations: Applications to diatomic molecules. Tao, Fu-Ming // Journal of Chemical Physics;3/1/1994, Vol. 100 Issue 5, p3645
The method of the bond function basis set combined with the counterpoise procedure is studied in detail by the complete fourth-order Mo\llerâ€“Plesset perturbation (MP4) theory, following from a recent communication report [J. Chem. Phys. 98, 2481 (1993)]. This method is applied to...

- The origin of Î›-doubling effect for the B [sup 1]âˆ and D [sup 1]âˆ states of NaK. Adamson, S. O.; Adamson, S.O.; Zaitsevskii, A.; Pazyuk, E. A.; Pazyuk, E.A.; Stolyarov, A. V.; Stolyarov, A.V.; Tamanis, M.; Ferber, R.; Cimiraglia, R. // Journal of Chemical Physics;11/15/2000, Vol. 113 Issue 19
The origin of Î›-doubling effect (q factors) for the regularly perturbed NaK B [sup 1]âˆ and D [sup 1]âˆ states has been investigated by means of ab initio many-body multipartitioning perturbation theory calculation of the electronic L-uncoupling matrix elements between the examined...

- Band structure for an sp3 liquid in the single superchain/effective medium approximation. Lomba, E.; López-Martín, J. L.; Kahl, G. // Journal of Chemical Physics;11/1/1996, Vol. 105 Issue 17, p7735
We present a single superchain/effective medium approximation calculation of the electronic density of states for an sp3 fluid in a tight-binding Hamiltonian approximation, with parameters roughly chosen to represent liquid Hg. Comparison with direct diagonalization of the Hamiltonian using...

- The phase-behavior of Lennard-Jones mixtures with nonadditive hard cores: Comparison between molecular dynamic calculations and perturbation theory. Schaink, H. M.; Hoheisel, C. // Journal of Chemical Physics;12/1/1992, Vol. 97 Issue 11, p8561
An analytical equation of state for Lennard-Jones mixtures has recently been derived using a perturbation theory with an additive hard sphere mixture (i.e., for the collision diameter d12=(d11+d22)/2) as a reference system. Here we generalize this equation of state using a nonadditive hard...

- The onion method for multiple perturbation theory. Cross, R. J. // Journal of Chemical Physics;4/15/1988, Vol. 88 Issue 8, p4871
We develop a method of successive approximations for molecular scattering theory. This consists of a recipe for removing from the SchrÃ¶dinger equation, one by one, the wave functions of a set of approximate solutions. The radial wave function is expressed as a linear combination of the...

- A new molecular dynamics method for simulating trapping site structures in cryogenic matrices. Xi-Jing Ning; Qi-Zong Qin // Journal of Chemical Physics;3/8/1999, Vol. 110 Issue 10, p4920
Discusses a molecular dynamics method for simulating trapping site structures in cryogenic matrices. Calculation of the vibrational frequency shift of diatomic molecules in the matrix with respect to gas phase; Use of the quantum fourth-order perturbation method to test the reliability of the...

- A variation-perturbation method for atomic and molecular interactions. II. The interaction potential and van der Waals molecule for Neâ€“HF. Gallup, G. A.; Gerratt, J. // Journal of Chemical Physics;9/1/1985, Vol. 83 Issue 5, p2323
A recently developed variation-perturbation theory for calculating intermolecular forces has been applied to the Neâ€“HF system for fixed Hâ€“F distances. The maximum well depth is 0.49 kJ/mol (41 cm-1) for a linear configuration with the H between the Ne and F and the Neâ€“H...