Binding of hydrogen on benzene, coronene, and graphene from quantum Monte Carlo calculations

Binding of hydrogen on benzene, coronene, and graphene from quantum Monte Carlo calculations.

Quantum Monte Carlo calculations with the diffusion Monte Carlo (DMC) method have been used to compute the binding energy curves of hydrogen on benzene, coronene, and graphene. The DMC results on benzene agree with both Møller-Plessett second order perturbation theory (MP2) and coupled cluster with singles, doubles, and perturbative triples [CCSD(T)] calculations, giving an adsorption energy of...

Many-body effects on graphene conductivity: Quantum Monte Carlo calculations

Molecular hydrogen adsorbed on benzene: Insights from a quantum Monte Carlo study.

We present a quantum Monte Carlo study of the hydrogen-benzene system where binding is very weak. We demonstrate that the binding is well described at both variational Monte Carlo (VMC) and diffusion Monte Carlo (DMC) levels by a Jastrow correlated single determinant geminal wave function with an optimized compact basis set that includes diffuse orbitals. Agreement between VMC and fixed-node DM...

Benchmark quantum Monte Carlo calculations

Fixed node diffusion Monte Carlo !FN-DMC" atomization energies are calculated for a benchmark set of 55 molecules. Using single determinant trial wave functions, comparison with experiment yields an average absolute deviation of 2.9 kcal/mol, placing this simplest form of FN-DMC roughly at the same level of accuracy as the CCSD!T"/aug-cc-pVQZ method. However, unlike perturbative wave function e...

Gravimetric storage capacity of Hydrogen on C24H12 Coronene and its Si substituted at 298 K, a Monte Carlo Simulation

In this study, the radial distribution and gravimetric storage capacities of hydrogen on coronene (C24H12) and its Si substituted forms, C24H12, C24-nSinH12 (n= 4-24), have been investigated at 298 K and 0.1 MPa (standard situation) using (N,V,T) Monte Carlo simulation by Lennard-Jones (LJ) 12-6 potential. The results show that the increase of number of silicon substitution doesn’t have any eff...