Lubos Mitas

TL;DR: In this paper, the authors describe variational and fixed-node diffusion quantum Monte Carlo methods and how they may be used to calculate the properties of many-electron systems and describe a selection of applications to ground and excited states of solids and clusters.

TL;DR: Bivariate and trivariate functions for interpolation from scattered data are derived in this paper, which are constructed by explicit minimization of a general smoothness functional, and they include a tension parameter that controls the character of the interpolation function (e.g., for bivariate case the surface can be tuned from a “membrane” to a thin steel plate) for modeling of phenomena with a simple type of anisotropy.

TL;DR: In this paper, the authors demonstrate that electrochemically etched, hydrogen capped SinHx clusters with n larger than 20 are obtained within a family of discrete sizes, which are 1.0 (Si29), 1.67 (Si123), 2.15, 2.9, and 3.7 nm in diameter.

TL;DR: In this paper, the authors present an overview of the current state of computational materials prediction, synthesis and characterization approaches, materials design needs for various technologies, and future challenges and opportunities that must be addressed.

TL;DR: In this paper, the authors applied the technique of evaluating a nonlocal pseudopotential with a trial function to give an approximate, local many-body pseudopoential which was used in a valence-only diffusion Monte Carlo (DMC) calculation.