84 citations · 126 across the 4 of their papers we have counts for
6 papers
The binding of atomic hydrogen on graphene from density functional theory and diffusion Monte Carlo calculations
Amanda Dumi, Shiv Upadhyay, Leonardo Bernasconi +3
In this work density functional theory (DFT) and diffusion Monte Carlo (DMC) methods are used to calculate the binding energy of a H atom chemisorbed on the graphene surface. The P…
The Role of High-Order Electron Correlation Effects in a Model System for Non-valence Correlation-bound Anions
Shiv Upadhyay, Amanda Dumi, James Shee +1
The diffusion Monte Carlo (DMC), auxiliary field quantum Monte Carlo (AFQMC), and equation-of-motion coupled cluster (EOM-CC) methods are used to calculate the electron binding ene…
Towards a Systematic Improvement of the Fixed-Node Approximation in Diffusion Monte Carlo for Solids -- A Case Study In Diamond
Anouar Benali, Kevin Gasperich, Kenneth D. Jordan +9
While Diffusion Monte Carlo (DMC) is in principle an exact stochastic method for \textit{ab initio} electronic structure calculations, in practice the fermionic sign problem necess…
Accurate Predictions of Electron Binding Energies of Dipole-Bound Anions via Quantum Monte Carlo Methods
Hongxia Hao, James Shee, Shiv Upadhyay +3
Neutral molecules with sufficiently large dipole moments can bind electrons in diffuse nonvalence orbitals with most of their charge density far from the nuclei, forming so-called…
Molecular Dynamics Simulations of Turbostratic Dry and Hydrated Montmorillonite with Intercalated Carbon Dioxide
Evgeniy M. Myshakin, Meysam Makaremi, Vyacheslav N. Romanov +2
Molecular dynamics simulations using classical force fields were carried out to study energetic and structural properties of rotationally disordered clay mineral-water-CO2 systems…
Multiphase Monte Carlo and Molecular Dynamics Simulations of Water and CO2 Intercalation in Montmorillonite and Beidellite
Meysam Makaremi, Kenneth Jordan, George Guthrie +1
Multiphase Gibbs ensemble Monte Carlo simulations were carried out to compute the free energy of swelling for Na-montmorillonite and Na-beidellite interacting with CO2 and H2O at p…