Article ID Journal Published Year Pages File Type
5379452 Chemical Physics Letters 2016 4 Pages PDF
Abstract
â¿¢Brueckner orbitals are used as a trial wave function for diffusion Monte Carlo calculations.â¿¢For neutral systems, Brueckner orbitals result in a lower DMC energy than Hartreeâ¿¿Fock orbitals.â¿¢For a CO2 anion, DMC energies are lowest when a Brueckner trial wave function is used.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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Exploration of Brueckner orbital trial wave functions in diffusion Monte Carlo calculations
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