A quantum Monte Carlo study of zinc-porphyrin: Vertical excitation between the singlet ground state and the lowest-lying singlet excited state

作者：Kulahlioglu A H^*; Mitas L

来源：Computational and Theoretical Chemistry, 2014, 1046: 6-9.

DOI：10.1016/j.comptc.2014.07.006

• Quantum Monte Carlo
• Fixed-node approximation
• Zinc porphyrin
• Excited states

We have calculated the vertical excitation energy between the singlet ground state (1(1)A(g)) and the lowestlying singlet excited state (1(1)E(u)) of Zn-porphyrin employing the fixed-node diffusion Monte Carlo technique. The determinantal parts of trial wave functions were constructed using results from Configuration Interaction and time-dependent Density Functional Theory.

• 出版日期2014-10-15