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A new implementation of dynamic polarizability evaluation using a multi-resolution multi-wavelet basis set

Journal Article · · Journal of Physics. Conference Series (Online)
 [1];  [1];  [2]
  1. Toyohashi Univ. of Technology (Japan)
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
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An algorithm to evaluate the response function on the space spanned by Multiresolution Multi-wavelet (MRMW) basis functions is implemented in a new efficient quantum chemical program system. Dynamic electric dipole polarizability of a molecule is evaluated for a range of applied optical frequencies as a preliminary application of the implementation. The results obtained by the MRMW provide the one in near completeness limit. We also compare a few examples of the dynamic polarizabilities evaluated using conventional Gaussian basis set functions with the one evaluated by the MMMW basis functions. For small frequencies, there is no significant difference among them and large Gaussian results are close to the MRMW value, but they diverge from the MRMW value when the applied frequency approaches to the resonance region.
Research Organization:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)
Sponsoring Organization:
USDOE Office of Science (SC)
OSTI ID:
1567295
Alternate ID(s):
OSTI ID: 22019027
Journal Information:
Journal of Physics. Conference Series (Online), Journal Name: Journal of Physics. Conference Series (Online) Vol. 352; ISSN 1742-6596
Publisher:
Institute of Physics (IOP)Copyright Statement
Country of Publication:
United States
Language:
English

References (6)

Krylov subspace accelerated inexact Newton method for linear and nonlinear equations journal January 2003
Adaptive Solution of Partial Differential Equations in Multiwavelet Bases journal October 2002
Multiresolution quantum chemistry in multiwavelet bases: Analytic derivatives for Hartree–Fock and density functional theory journal August 2004
Multiresolution quantum chemistry: Basic theory and initial applications journal December 2004
Basis set limit Hartree–Fock and density functional theory response property evaluation by multiresolution multiwavelet basis journal July 2008
A Class of Bases in $L^2$ for the Sparse Representation of Integral Operators journal January 1993

Cited By (2)

A review on non‐relativistic, fully numerical electronic structure calculations on atoms and diatomic molecules journal May 2019
The any particle molecular orbital grid-based Hartree-Fock (APMO-GBHF) approach journal February 2018

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74 ATOMIC AND MOLECULAR PHYSICS