Quantum Monte Carlo study of the Ne atom and the Ne+ ion

We report all-electron and pseudopotential calculations of the ground-stateenergies of the neutral Ne atom and the Ne+ ion using the variational and diffusion quantum Monte Carlo (DMC) methods. We investigate different levels of Slater-Jastrow trial wave function: (i) using Hartree-Fock orbitals, (ii) using orbitals optimized within a Monte Carlo procedure in the presence of a Jastrow factor, and (iii) including backflow correlations in the wave function. Small reductions in the total energy are obtained by optimizing the orbitals, while more significant reductions are obtained by incorporating backflow correlations. We study the finite-time-step and fixed-node biases in the DMC energy and show that there is a strong tendency for these errors to cancel when the first ionization potential (IP) is calculated. DMC gives highly accurate values for the IP of Ne at all the levels of trial wave function that we have considered

Jastrow correlation factor for atoms, molecules, and solids

A form of Jastrow factor is introduced for use in quantum Monte Carlo simulations of finite and periodic systems. Test data are presented for atoms, molecules, and solids, including both all-electron and pseudopotential atoms. We demonstrate that our Jastrow factor is able to retrieve a large fraction of the correlation energy

Continuum variational and diffusion quantum Monte Carlo calculations

This topical review describes the methodology of continuum variational and diffusion quantum Monte Carlo calculations. These stochastic methods are based on many-body wave functions and are capable of achieving very high accuracy. The algorithms are intrinsically parallel and well-suited to petascale computers, and the computational cost scales as a polynomial of the number of particles. A guide to the systems and topics which have been investigated using these methods is given. The bulk of the article is devoted to an overview of the basic quantum Monte Carlo methods, the forms and optimisation of wave functions, performing calculations within periodic boundary conditions, using pseudopotentials, excited-state calculations, sources of calculational inaccuracy, and calculating energy differences and forces

The Crystallisation of Glasses from the Ternary CaF2-CaAl2Si2O8-P2 O5 System

A study of glasses from the ternary system CaF2-CaAl2Si2O8-P2O5 has been carried out. It has been shown that glasses with low phosphorus contents and high fluorite contents crystallise to fluorite. Fluorine reduces the glass transition temperature and is also required for the formation of fluorapatite (FAP). In the absence of fluorine in the glass no apatite phase is formed. Bulk nucleation of FAP is favoured for glasses with Ca:P ratios close to the apatite stoichiometry of 1.67 and with low crosslink densities. Thermal gravimetric analysis showed significant weight losses attributable to the formation of volatile silicon tetrafluoride to occur on crystallisation of the aluminium containing phases, anorthite and mullite, which supports the view that silicon tetrafluoride formation is hindered by fluorine bonding to the aluminium atoms of the glass network. Anorthite crystallisation always occurred by a surface nucleation mechanism and ap peared to be favoured by the higher silicon to aluminium ratio in these glasses compared to previously studied glass compositions. © 2001 Kluwer Academic Publishers

Aluminium-Free Glass Polyalkenoate Cements: Ion Release and in Vitro Antibacterial Efficacy

Glass polyalkenoate cements (GPCs) have exhibited potential as bone cements. This study investigates the effect of substituting TiO2 for SiO2 in the glass phase and the subsequent effect on cement rheology, mechanical properties, ion release and antibacterial properties. Glass characterization revealed a reduction in glass transition temperature (Tg) from 685 to 669 C with the addition of 6 mol % TiO2 (AT-2). Magic angle spinning nuclear magnetic resonance (MAS-NMR) revealed a shift from -81 ppm to -76pmm when comparing a Control glass to AT-2, indicating de-polymerization of the Si network. The incorporation of TiO2 also increased the working time (Tw) from 19 to 61 s and setting time (Ts) from 70 to 427 s. The maximum compressive strength (σc) increased from 64 to 85 MPa. Ion release studies determined that the addition of Ti to the glass reduced the release of zinc, calcium and strontium ions, with low concentrations of titanium being released. Antibacterial testing in E. coli resulted in greater bactericidal effects when tested in aqueous broth for both titanium containing cements. © Springer Science+Business Media New York 2013

A Preliminary Comparison of the Mechanical Properties of Chemically Cured and Ultrasonically Cured Glass Ionomer Cements, using Nano-Indentation Techniques

There is a requirement for a dental cement with properties comparable or superior to conventional glass ionomer cements (GICs) but with the command set properties of the resin modified GICs. The objective of this work was to show that the application of ultrasound to conventional Fuji IX commercial glass ionomer cement imparts a command set, whilst improving the short-term surface mechanical properties. Nano-indentation techniques were employed to highlight the improvements in hardness and creep resistance imparted to the cement through the application of ultrasound. The instant set imparted by the application of ultrasound provides improved surface hardness and creep, particularly within the first 24h after setting. The surface hardness of the chemically cured Fuji IX (176MPa) increased by an order of magnitude when set ultrasonically (2620MPa), whilst creep reduced to a negligible amount. Rapid setting allows for shorter chair time and an improved clinical technique, making restorations more convenient for both the patient and clinician. Copyright © 2001 Elsevier Science Ltd

The Structural Characterization of Ga 2O 3-Na 2O-CaO-ZnO-SiO 2 Bioactive Glasses

The characterization of bioactive glasses in which zinc (Zn) has been incrementally replaced by gallium (Ga). © 2012 IEEE

Comparison of a SiO2-CaO-ZnO-SrO Glass Polyalkenoate Cement to Commercial Dental Materials: Ion Release, Biocompatibility and Antibacterial Properties

Ion Release and biocompatibility of a CaO-SrO-ZnO-SiO2 (BT 101) based glass polyalkenoate cement (GPC) was compared against commercial GPCs, Fuji IX and Ketac Molar. The radiopacity (R) was similar for each material, 2.0-2.8. Ion release was evaluated on each material over 1, 7, 30 and 90 days. BT 101 release included Ca (23 mg/L), Sr (23 mg/L) Zn (13 mg/L), Si (203 mg/L). Fuji IX release includes Ca (0.7 mg/L), Al (3 mg/L) Si (26 mg/L), Na (60 mg/L) and P (0.5 mg/L) while Ketac Molar release includes Ca (1 mg/L), Al (0.6 mg/L) Si (23 mg/L), Na (76 mg/L) and P (0.7 mg/L). Simulated body fluid trials revealed CaP surface precipitation on BT 101. No evidence of precipitation was found on Fuji IX or Ketac Molar. Cytotoxicity testing found similar cell viability values for each material (~60 %, P = 1.000). Antibacterial testing determined a reduced CFU count with BT 101 (2.5 x 103) when compared to the control bacteria (2.4 x 104), Fuji IX (1.5 x 104) and Ketac Molar (1.2 x 104). © 2013 Springer Science+Business Media New York

Relating PH and Ion Release from Ga2O3-Na 2O-CaO-ZnO-SiO2 Bioactive Glasses

Three glasses were designed for this study, including one Ga-free glass (Control), and two Ga-containing glasses (TGa-1, TGa-2). In the Ga-containing glasses, Ga2O3 is included at the expense of ZnO. This study focuses on the relation between pH and ion concentration present in solution in which these bioactive glasses have been submerged for periods of 1, 7, and 14 days. © 2013 IEEE