Nature of the metallization transition in solid hydrogen
Physical Review B American Physical Society (APS) 95:3 (2017) 035142
Low-pressure phase diagram of crystalline benzene from quantum Monte Carlo
The Journal of Chemical Physics AIP Publishing 145:6 (2016) 064501
Resonating valence bond quantum Monte Carlo: Application to the ozone molecule
International Journal of Quantum Chemistry Wiley 115:23 (2015) 1673-1677
Chemical accuracy from quantum Monte Carlo for the benzene dimer.
The Journal of chemical physics 143:10 (2015) 104301
Abstract:
We report an accurate study of interactions between benzene molecules using variational quantum Monte Carlo (VMC) and diffusion quantum Monte Carlo (DMC) methods. We compare these results with density functional theory using different van der Waals functionals. In our quantum Monte Carlo (QMC) calculations, we use accurate correlated trial wave functions including three-body Jastrow factors and backflow transformations. We consider two benzene molecules in the parallel displaced geometry, and find that by highly optimizing the wave function and introducing more dynamical correlation into the wave function, we compute the weak chemical binding energy between aromatic rings accurately. We find optimal VMC and DMC binding energies of -2.3(4) and -2.7(3) kcal/mol, respectively. The best estimate of the coupled-cluster theory through perturbative triplets/complete basis set limit is -2.65(2) kcal/mol [Miliordos et al., J. Phys. Chem. A 118, 7568 (2014)]. Our results indicate that QMC methods give chemical accuracy for weakly bound van der Waals molecular interactions, comparable to results from the best quantum chemistry methods.Systematic study of finite-size effects in quantum Monte Carlo calculations of real metallic systems.
The Journal of chemical physics 143:10 (2015) 102807