John W. Wilkins

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Silica (SiO(2)) is an abundant component of the Earth whose crystalline polymorphs play key roles in its structure and dynamics. First principle density functional theory (DFT) methods have often been used to accurately predict properties of silicates, but fundamental failures occur. Such failures occur even in silica, the simplest silicate, and(More)
Two modifications of Voter's hyperdynamics scheme offer significant speedup of molecular dynamics simulations. ͑1͒ A simple construction of the bias potential—a few tens of lines of code—is validated for three systems. ͑2͒ A local construction of the bias potential permits the use of intuition to further improve the statistical error. These results suggest(More)
Many-body levels of optically excited and multiply charged InAs nanocrystals are studied with the semi-empirical tight-binding model. Single-particle levels of unstrained spherical InAs nanocrystals are described by the sp 3 d 5 s* nearest-neighbor tight-binding model including spin-orbit coupling. For optically excited InAs nanocrystals, first-order(More)
We propose a new direct mechanism for the pressure driven ! ! martensitic transformation in pure titanium. A systematic algorithm enumerates all possible pathways whose energy barriers are evaluated. A new, homogeneous pathway emerges with a barrier at least 4 times lower than other pathways. The pathway is shown to be favorable in any nucleation model.(More)
The electron-hole states of semiconductor quantum dots are investigated within the framework of empirical tight-binding descriptions for Si, as an example of an indirect-gap material, and InAs and CdSe as examples of typical III-V and II-VI direct-gap materials. We significantly improve the energies of the single-particle states by optimizing tight-binding(More)
Silicon undergoes a phase transition from the semiconducting diamond phase to the metallic ␤-Sn phase under pressure. We use quantum Monte Carlo calculations to predict the transformation pressure and compare the results to density-functional calculations employing the local-density approximation, the generalized-gradient approximations PBE, PW91, WC, AM05,(More)
Vacancy mediated room temperature ferromagnetism in Co-doped Dy2O3 Appl. Ferromagnetism and manipulation of topological surface states in Bi2Se3 family by 2p light elements Appl. Effects of biaxial strains on the magnetic properties of Co-graphene heterojunctions Large magnetic moment of gadolinium substituted topological insulator: Bi1.98Gd0.02Se3(More)
Large-scale simulations of plastic deformation and phase transformations in alloys require reliable classical interatomic potentials. We construct an embedded-atom method potential for niobium as the first step in alloy potential development. Optimization of the potential parameters to a well-converged set of density-functional theory ͑DFT͒ forces,(More)
Density-functional theory energies, forces, and elastic constants determine the parametrization of an empirical, modified embedded-atom method potential for molybdenum. The accuracy and transferability of the potential are verified by comparison to experimental and density-functional data for point defects, phonons, thermal expansion, surface and stacking(More)