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20032025
most citedQMCPACK : An open source ab initio Quantum Monte Carlo package for the electronic structure of atoms, molecules, and solids

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physics.chem-ph2018★ 29 cited

Fate of the open-shell singlet ground state in the experimentally accessible acenes: a quantum Monte Carlo study

Nicolas Dupuy, Michele Casula

By means of the Jastrow correlated antisymmetrized geminal power (JAGP) wave function and quantum Monte Carlo (QMC) methods, we study the ground state properties of the oligoacene…