TY - JOUR

T1 - New integral transforms for molecular properties and application to a massively parallel GIAO-SCF implementation

AU - Dupuis, M.

N1 - Funding Information:
We dedicate this work to the memory of our friend John Rys. This work was supported by the U.S. Department of Energy’s Office of Biological and Environmental Research, and by the Office of Basic Energy Sciences, Chemical Physics Program. The Pacific Northwest National Laboratory is a multi-program national laboratory operated for the U.S. Department of Energy by Battelle Memorial Institute under Contract DE-AC06-76RLO-1830.

PY - 2001

Y1 - 2001

N2 - We present several new Gaussian integral transforms to be used with the Rys quadrature numerical integration method. These transforms lead to an elegant unified methodology for the calculation of the atomic Gaussian integrals that enter the calculation of many molecular wavefunctions and properties. The unified methodology is highlighted for several types of integrals that are at the heart of other modern electronic structure theoretical developments, including electric and magnetic properties. We make use of these transforms in a massively parallel implementation of the Gauge-Invariant-Atomic-Orbital (GIAO) method for the calculation of chemical shifts at the ab initio HF SCF level of theory. The implementation follows the original GIAO theory that bypasses computational tasks that are not massively scalable. Indeed the response of the wavefunction to the magnetic field is calculated by means of the Derivative Hartree-Fock method (DHF). The DHF method is amenable to high parallel efficiency as it involves only the calculation of Fock-like matrices from density-like matrices. The computationally intensive steps are shown to be highly scalable.

AB - We present several new Gaussian integral transforms to be used with the Rys quadrature numerical integration method. These transforms lead to an elegant unified methodology for the calculation of the atomic Gaussian integrals that enter the calculation of many molecular wavefunctions and properties. The unified methodology is highlighted for several types of integrals that are at the heart of other modern electronic structure theoretical developments, including electric and magnetic properties. We make use of these transforms in a massively parallel implementation of the Gauge-Invariant-Atomic-Orbital (GIAO) method for the calculation of chemical shifts at the ab initio HF SCF level of theory. The implementation follows the original GIAO theory that bypasses computational tasks that are not massively scalable. Indeed the response of the wavefunction to the magnetic field is calculated by means of the Derivative Hartree-Fock method (DHF). The DHF method is amenable to high parallel efficiency as it involves only the calculation of Fock-like matrices from density-like matrices. The computationally intensive steps are shown to be highly scalable.

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U2 - 10.1016/S0010-4655(00)00195-8

DO - 10.1016/S0010-4655(00)00195-8

M3 - Article

AN - SCOPUS:0035252255

VL - 134

SP - 150

EP - 166

JO - Computer Physics Communications

JF - Computer Physics Communications

SN - 0010-4655

IS - 2

ER -