Ground-state electronic properties of LiH calculated from the Bounce version of quantum Monte Carlo
The first application to a molecule of the Bounce version of quantum Monte Carlo. We describe computer codes to implement the Bounce on high performance computers. Our codes are easily extended to other quantum Monte Carlo algorithms. Calculated physical properties are strongly dependent on the length of the reptiles. Most accurate and precise determinations are obtained from reptation quantum Monte Carlo.
electronic properties bounce quantum monte carlo reptation quantum monte carlo (rqmc) ground-state energy lithium hydride