Articles you may be interested inNorbornane: An investigation into its valence electronic structure using electron momentum spectroscopy, and density functional and Green's function theories J. Chem. Phys. 121, 10525 (2004) We describe a multiresolution solver for the all-electron local density approximation Kohn-Sham equations for general polyatomic molecules. The resulting solutions are obtained to a user-specified precision and the computational cost of applying all operators scales linearly with the number of parameters. The construction and use of separated forms for operators ͑here, the Green's functions for the Poisson and bound-state Helmholtz equations͒ enable practical computation in three and higher dimensions. Initial applications include the alkali-earth atoms down to strontium and the water and benzene molecules.
An efficient and accurate analytic gradient method is presented for Hartree-Fock and density functional calculations using multiresolution analysis in multiwavelet bases. The derivative is efficiently computed as an inner product between compressed forms of the density and the differentiated nuclear potential through the Hellmann-Feynman theorem. A smoothed nuclear potential is directly differentiated, and the smoothing parameter required for a given accuracy is empirically determined from calculations on six homonuclear diatomic molecules. The derivatives of N2 molecule are shown using multiresolution calculation for various accuracies with comparison to correlation consistent Gaussian-type basis sets. The optimized geometries of several molecules are presented using Hartree-Fock and density functional theory. A highly precise Hartree-Fock optimization for the H2O molecule produced six digits for the geometric parameters.
Both the replicated and distributed data parallel full configuration interaction (FCI) implementations are described. The implementation of the FCI algorithm is organized in a hybrid strings-integral driven approach. Redundant communication is avoided, and the network performance is further optimized by an improved distributed data interface library. Examples show linear scalability of the distributed data code on both PC and workstation clusters. The new parallel implementation greatly extends the hardware on which parallel FCI calculations can be performed. The timing data on the workstation cluster show great potential for using the new parallel FCI algorithm in expanding applications of complete active space self-consistent field applications. Keywords Configuration interaction Disciplines Chemistry CommentsThe following article appeared in Journal of Chemical Physics 119 (2003) Both the replicated and distributed data parallel full configuration interaction ͑FCI͒ implementations are described. The implementation of the FCI algorithm is organized in a hybrid strings-integral driven approach. Redundant communication is avoided, and the network performance is further optimized by an improved distributed data interface library. Examples show linear scalability of the distributed data code on both PC and workstation clusters. The new parallel implementation greatly extends the hardware on which parallel FCI calculations can be performed. The timing data on the workstation cluster show great potential for using the new parallel FCI algorithm in expanding applications of complete active space self-consistent field applications.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.
customersupport@researchsolutions.com
10624 S. Eastern Ave., Ste. A-614
Henderson, NV 89052, USA
This site is protected by reCAPTCHA and the Google Privacy Policy and Terms of Service apply.
Copyright © 2024 scite LLC. All rights reserved.
Made with 💙 for researchers
Part of the Research Solutions Family.