Add to ORKGKey factors affecting the parallel efficiency of archetypical quantum-chemical calculations are discussed. Effective load balancing schemes are proposed. Introduction of the memory affinity to the balancing process is shown to result in super-linear scaling
The General Atomic and Molecular Electronic Structure System (GAMESS) is a program for ab initio mol...
We have implemented a parallel divide-and-conquer method for semiempirical quantum mechanical calcul...
A parallel implementation of the conventionally used NDDO (MNDO, AM1, PM3, CLUSTER-Z1) and modified ...
Hybrid-parallel variants of Hartree-Fock, Kohn-Sham and Møller-Plesset second-level perturbationtheo...
Hybrid-parallel variants of Hartree-Fock, Kohn-Sham and Møller-Plesset second-level perturbationtheo...
The challenges specific to the development of computational chemistry software are discussed. Select...
Tyt. z nagłówka.Bibliogr. s. 168.Przedstawiono hybrydowo zrównoleglone warianty metod Hartreego-Fock...
This thesis, whose topic is quantum chemistry algorithms, is made in the context of the change in pa...
Przedstawiono hybrydowo zrównoleglone warianty metod Hartreego-Focka, Kohna-Shama i rachunku zaburz...
One of the most prominent aims in Computational Chemistry is the modeling of chemical reactions and ...
A novel parallel hybrid quantum-classical algorithm for the solution of the quantum-chemical ground-...
This thesis, whose topic is quantum chemistry algorithms, is made in the context of the change in pa...
This thesis, whose topic is quantum chemistry algorithms, is made in the context of the change in pa...
Hybrid-parallel variants of Hartree-Fock, Kohn-Sham and Møller-Plesset second-level perturbationtheo...
A parallel realization of the NDDO-WF technique for semi-empirical quantum-chemical calculations on ...
The General Atomic and Molecular Electronic Structure System (GAMESS) is a program for ab initio mol...
We have implemented a parallel divide-and-conquer method for semiempirical quantum mechanical calcul...
A parallel implementation of the conventionally used NDDO (MNDO, AM1, PM3, CLUSTER-Z1) and modified ...
Hybrid-parallel variants of Hartree-Fock, Kohn-Sham and Møller-Plesset second-level perturbationtheo...
Hybrid-parallel variants of Hartree-Fock, Kohn-Sham and Møller-Plesset second-level perturbationtheo...
The challenges specific to the development of computational chemistry software are discussed. Select...
Tyt. z nagłówka.Bibliogr. s. 168.Przedstawiono hybrydowo zrównoleglone warianty metod Hartreego-Fock...
This thesis, whose topic is quantum chemistry algorithms, is made in the context of the change in pa...
Przedstawiono hybrydowo zrównoleglone warianty metod Hartreego-Focka, Kohna-Shama i rachunku zaburz...
One of the most prominent aims in Computational Chemistry is the modeling of chemical reactions and ...
A novel parallel hybrid quantum-classical algorithm for the solution of the quantum-chemical ground-...
This thesis, whose topic is quantum chemistry algorithms, is made in the context of the change in pa...
This thesis, whose topic is quantum chemistry algorithms, is made in the context of the change in pa...
Hybrid-parallel variants of Hartree-Fock, Kohn-Sham and Møller-Plesset second-level perturbationtheo...
A parallel realization of the NDDO-WF technique for semi-empirical quantum-chemical calculations on ...
The General Atomic and Molecular Electronic Structure System (GAMESS) is a program for ab initio mol...
We have implemented a parallel divide-and-conquer method for semiempirical quantum mechanical calcul...
A parallel implementation of the conventionally used NDDO (MNDO, AM1, PM3, CLUSTER-Z1) and modified ...