AI Article Synopsis
- Quantum Monte Carlo (QMC) algorithms perform better with compact variational trial wave functions that closely match ground state properties.
- The study tests multi-Slater-Jastrow trial wave functions using non-orthogonal determinants that allow for independent optimization of orbitals.
- Results show that using non-orthogonal determinants can enhance the accuracy of calculated energies in QMC, sometimes requiring fewer determinants than traditional orthogonal ones to achieve similar results.
Article Abstract
The accuracy and efficiency of Quantum Monte Carlo (QMC) algorithms benefit greatly from compact variational trial wave functions that accurately reproduce ground state properties of a system. We investigate the possibility of using multi-Slater-Jastrow trial wave functions with non-orthogonal determinants by optimizing identical single particle orbitals independently in separate determinants. As a test case, we compute variational and fixed-node diffusion Monte Carlo (FN-DMC) energies of a C molecule. For a given multi-determinant expansion, we find that this non-orthogonal orbital optimization results in a consistent improvement in the variational energy and the FN-DMC energy on the order of a few tenths of an eV. In some cases, fewer non-orthogonal determinants are required compared to orthogonal ones in order to achieve similar accuracy in FN-DMC. Our calculations indicate that trial wave functions with non-orthogonal determinants can improve computed energies in a QMC calculation when compared to their orthogonal counterparts.
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| http://dx.doi.org/10.1063/1.5052906 | DOI Listing |
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