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Molecular electrical properties from Quantum Monte Carlo calculations

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We use Quantum Monte Carlo (QMC) methods to study the polarizability and the quadrupole moment of the molecules like th ethyne (HCCH) using the Jastrow-Antisymmetrised Geminal Power (JAGP) wave function, a compact and strongly correlated variational ansatz. The compactness of the functional form and the full optimization of all its variational parameters, including linear and exponential coefficients in atomic orbitals, allow us to observe a fast convergence of the electrical properties with the size of the atomic and Jastrow basis sets. We also study the electronic density along the molecular axis by introducing a generalization for molecular systems of the small-variance improved estimator of the electronic density proposed by Assaraf  et al. [Phys. Rev. E, 75, 035701 (2007)].



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