Bulk and surface energetics of crystalline lithium hydride: Benchmarks from quantum Monte Carlo and quantum chemistry
نویسندگان
چکیده
S. J. Binnie,1,2,3 S. J. Nolan,4 N. D. Drummond,5 D. Alfè,1,2,3,6 N. L. Allan,4 F. R. Manby,4 and M. J. Gillan1,2,3 1Thomas Young Centre, UCL, London WC1E 6BT, United Kingdom 2Department of Physics and Astronomy, UCL, London WC1E 6BT, United Kingdom 3London Centre for Nanotechnology, UCL, London WC1H 0AH, United Kingdom 4Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol BS8 1TS, United Kingdom 5Theory of Condensed Matter Group, Cavendish Laboratory, University of Cambridge, Cambridge CB3 0HE, United Kingdom 6Department of Earth Sciences, UCL, London WC1E 6BT, United Kingdom Received 22 July 2010; revised manuscript received 21 September 2010; published 19 October 2010
منابع مشابه
Ab initio surface energetics: Beyond chemical accuracy
Density functional theory (DFT) is the work–horse of modern materials modeling techniques, but scattered evidence indicates it often fails for important surface properties. This thesis investigates how DFT estimates of the surface energy (σ) and molecular adsorption energies of ionic systems are affected by the choice of exchange–correlation (xc) functional. Accurate diffusion Monte–Carlo (DMC)...
متن کاملCorrelation Effects in Positron-electron Systems: a Quantum Monte-carlo Study
We present Quantum Monte-Carlo results for various positron-electron systems. We discuss the energetics of the bound state of a positronium (Ps) with finite atomic systems: a massive point charge Z, hydrogen (H) and lithium (Li). We also analyze the screening cloud around the positron in the positronium hydride flips) and in the homogeneous electron gas in order to determine the positron annihi...
متن کاملSolvent Effect on Aquaporin4
Aquaporins are integral membrane proteins from a larger family of major intrinsic proteins that formpores in the membrane of biological cells. Aquaporins form tetramers in the cell membrane with eachmonomer acting as a water channel.In this research, the AQP4 tetramer was modeled from its PDBstructure file, then, we have performed the intraction of aquaporin4 in different temperatures (298k,300...
متن کاملIon exchange growth of Zinc Sulfide quantum dots in aqueous solution
We report the growth by ion exchange synthesis of ZnS nanoparticles in MCM-41 matrices using Zn (CH3COO)2 and Na2S starting sources. The final product (ZnS/MCM-41) was characterized by X-ray diffraction (XRD) pattern, transmission electron microscopy (TEM), scanning electron microscopy (SEM), infrared spectrometry (IR) and UV-vis spectroscopy. Its crystalline st...
متن کاملAssessing the accuracy of quantum Monte Carlo and density functional theory for energetics of small water clusters.
We present a detailed study of the energetics of water clusters (H(2)O)(n) with n ≤ 6, comparing diffusion Monte Carlo (DMC) and approximate density functional theory (DFT) with well converged coupled-cluster benchmarks. We use the many-body decomposition of the total energy to classify the errors of DMC and DFT into 1-body, 2-body and beyond-2-body components. Using both equilibrium cluster co...
متن کامل