Sangwoo is up for group meeting on Friday (*Oct 1 at 11:30 AM, Division Room
*)
Here's his abstract:
*Evaluation of anharmonic correction to both of the zero point energy and
the ground state vibrational*
*wavefunction using fixed-sample optimization with quantum Monte Carlo trial
wavefunction is presented.*
*Compared to other anharmonic vibrational correction methods like
vibrational self-consistent field (VSCF)*
*or vibrational perturbation theory (VPT), vibrational quantum Monte Carlo
method requires less number of*
*single point evaluation and scale better as the dimension of normal mode
increases. The trial function can*
*be also generalized to incorporate second-order correlation between
vibrational degrees of freedom.*
--
Joel Yuen-Zhou
PhD student in Chemical Physics
Harvard University CCB,
12 Oxford St. Mailbox 107,
Cambridge, MA, USA.
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