147 citations · 433 across the 11 of their papers we have counts for
12 papers
Surface Energetics of Alkaline-Earth Metal Oxides: Trends in Stability and Adsorption of Small Molecules
Michal Bajdich, Jens K. Nørskov, Aleksandra Vojvodic
We present a systematic theoretical investigation of the surface properties, stability and reactivity, of rock-salt type alkaline-earth metal oxides including MgO, CaO, SrO, and Ba…
Study of dipole moments of LiSr and KRb molecules by quantum Monte Carlo methods
Shi Guo, Michal Bajdich, Lubos Mitas +1
Heteronuclear dimers are of significant interest to experiments seeking to exploit ultracold polar molecules in a number of novel ways including precision measurement, quantum comp…
Simple Impurity Embedded in a Spherical Jellium: Approximations of Density Functional Theory compared to Quantum Monte Carlo Benchmarks
Michal Bajdich, Paul R. C. Kent, Jeongnim Kim +1
We study the electronic structure of a spherical jellium in the presence of a central Gaussian impurity. We test how well the resulting inhomogeneity effects beyond spherical jelli…
Electronic structure quantum Monte Carlo
Michal Bajdich, Lubos Mitas
Quantum Monte Carlo (QMC) is an advanced simulation methodology for studies of manybody quantum systems. In this review, we focus on the electronic structure QMC, i.e., methods rel…
Quantum Monte Carlo Calculations of Dihydrogen Binding Energetics on Ca Cations: an Assessment of Errors in Density Functionals for Weakly Bonded Systems
Michal Bajdich, Fernando A. Reboredo, P. R. C. Kent
We investigate the binding of single and quadruple hydrogen molecules on a positively charged Ca ion. By comparing with benchmark quantum Monte Carlo (QMC) calculations we demonstr…
Systematic reduction of sign errors in many-body calculations of atoms and molecules
Michal Bajdich, Murilo L. Tiago, Randolph Q. Hood +2
The self-healing diffusion Monte Carlo algorithm (SHDMC) [Phys. Rev. B {\bf 79}, 195117 (2009), {\it ibid.} {\bf 80}, 125110 (2009)] is shown to be an accurate and robust method fo…