Search found 13 matches
- Tue Aug 02, 2016 9:29 am
- Forum: Quantum Monte Carlo
- Topic: DMC energy
- Replies: 21
- Views: 83132
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...
- Tue Sep 30, 2014 4:18 am
- Forum: The CASINO program
- Topic: backflow transformation for N2
- Replies: 2
- Views: 9884
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...
- Sun Sep 28, 2014 3:41 am
- Forum: The CASINO program
- Topic: backflow transformation for N2
- Replies: 2
- Views: 9884
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...