Search found 13 matches

by Fan_Wang
Tue Aug 02, 2016 9:29 am
Forum: Quantum Monte Carlo
Topic: DMC energy
Replies: 21
Views: 34389

DMC energy

We have always been told that DMC energy only depends on the node surface of the employed trial wavefunction in all electron calculations, except that there may be some time-step bais, population control bias. The following are DMC results using CASINO on oxygen atom at different time steps: (1) res...
by Fan_Wang
Tue Sep 30, 2014 4:18 am
Forum: The CASINO program
Topic: backflow transformation for N2
Replies: 2
Views: 4441

Re: backflow transformation for N2

Dear Mike, Thank you for your reply. I will try your suggestions first. Previous results are attached with this post. In emin.1, no-curl constraint to zero and large variance shows up. In emin.2, it is set to 1 and the results does not change at all. Parameters in correlation.data for Jastrow part a...
by Fan_Wang
Sun Sep 28, 2014 3:41 am
Forum: The CASINO program
Topic: backflow transformation for N2
Replies: 2
Views: 4441

backflow transformation for N2

With single-determinant SJ wavefunction, error in atomization energy for N2 is about 5 Kcal/mol using LDA orbitals according to JCTC, 8, 2255 (2012). I got similar results with CASINO. I am wondering whether this error could be reduced with backflow transformation. Unfortunately, I could not get rea...