Zobrazeno 1 - 10
of 228
pro vyhledávání: '"John W. Wilkins"'
Autor:
John W. Wilkins, Anvar A. Zakhidov, A. Wadehra, Jingyi Zhu, Jian He, Apparao M. Rao, Ramakrishna Podila, Austin Howard, Paola Ayala, Hyoungki Park, Luciana Oliveira
Publikováno v:
Journal of Magnetism and Magnetic Materials. 401:70-76
While studying magnetism of d- and f-electron systems has been consistently an active research area in physics, chemistry, and biology, there is an increasing interest in the novel magnetism of p-electron systems, especially in graphene and graphene-
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ad566a86791c7fb360b8f437757471e1
https://doi.org/10.1016/j.jmmm.2015.10.012
https://doi.org/10.1016/j.jmmm.2015.10.012
Comparison of polynomial approximations to speed up planewave-based quantum Monte Carlo calculations
Autor:
F. R. Petruzielo, Richard G. Hennig, Cyrus Umrigar, John W. Wilkins, Dario Alfè, William Parker
Publikováno v:
Journal of Computational Physics. 287:77-87
The computational cost of quantum Monte Carlo (QMC) calculations of realistic periodic systems depends strongly on the method of storing and evaluating the many-particle wave function. Previous work by Williamson et al. (2001) 35 and Alfe and Gillan,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6b050f218ebec5628e07a2ebdbd47ebe
Autor:
John W. Wilkins, Robert C. Ehemann
Publikováno v:
Physical Review B. 96
A force-matched spline-based empirical potential based on the modified embedded-atom method is fit to an extensive database of highly converged density functional theory calculations for titanium-niobium alloys with an evolutionary algorithm. Consist
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6069e9786cb9e5ddec61801981ac8dda
https://doi.org/10.1103/physrevb.96.184105
https://doi.org/10.1103/physrevb.96.184105
Publikováno v:
Physical Review B. 95
Density-functional theory forces, stresses, and energies comprise a database from which the optimal parameters of a spline-based empirical potential combining Stillinger-Weber and modified embedded-atom forms are determined. The accuracy of the poten
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::954cb70445a783b119bfce9461810fe2
https://doi.org/10.1103/physrevb.95.184101
https://doi.org/10.1103/physrevb.95.184101
Publikováno v:
physica status solidi (b). 248:267-274
Quantum Monte Carlo approaches such as the diffusion Monte Carlo (DMC) method are among the most accurate many-body methods for extended systems. Their scaling makes them well suited for defect calculations in solids. We review the various approximat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f0550d1353ab48b48d8b913793e26909
https://doi.org/10.1002/pssb.201046149
https://doi.org/10.1002/pssb.201046149
Autor:
Burkhard Militzer, John W. Wilkins, Ronald E. Cohen, Kevin P. Driver, Richard J. Needs, Towler, Zhigang Wu, Pablo López Ríos
Publikováno v:
Proceedings of the National Academy of Sciences. 107:9519-9524
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 silicate
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1c44f5612af7188128ca890d51830d02
https://doi.org/10.1073/pnas.0912130107
https://doi.org/10.1073/pnas.0912130107
Publikováno v:
The European Physical Journal B. 57:229-234
First-principles studies of the formation and dynamics of silicon interstitial-clusters suggest a possible growth mechanism of silicon interstitial-chains as seen in macroscopic 311 planar defects. The relative populations of the three lowest-energy
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1d56193cd476705f66a06e3129dfb37b
https://doi.org/10.1140/epjb/e2007-00176-5
https://doi.org/10.1140/epjb/e2007-00176-5
Autor:
Dallas R. Trinkle, J. Bouchet, R. C. Albers, Richard G. Hennig, Srivilliputhur G. Srinivasan, John W. Wilkins
Publikováno v:
Nature Materials. 4:129-133
The onset and kinetics of martensitic transformations are controlled by impurities trapped during the transformation. For the alpha to omega transformation in Ti, ab initio methods yield the changes in both the relative stability of and energy barrie
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::220a2cacc8df0e524ae9d3114a8ae075
https://doi.org/10.1038/nmat1292
https://doi.org/10.1038/nmat1292
Publikováno v:
Solid State Communications. 124:63-66
A first-principle quasiparticle theory in the GW approximation is used to compute valence and conduction band offsets, VBO and CBO, respectively, for hexagonal and cubic AlN–GaN interfaces. We find type I band offsets that depend on the in-plane la
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e2bbbf7c3fe28b5eeda6896dc61c2ca3
https://doi.org/10.1016/s0038-1098(02)00326-5
https://doi.org/10.1016/s0038-1098(02)00326-5
Autor:
John W. Wilkins, Jeongnim Kim, Stefan Birner, Arthur F. Voter, Thomas Lenosky, David A. Richie
Publikováno v:
Solid State Communications. 120:279-282
We apply parallel replica dynamics to simulate the growth of silicon interstitial clusters. Existing interstitial clusters are efficient traps for mobile interstitial and di-interstitial defects. For clusters involving more than four interstitials, m
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::98cea62b9edb626d190f2d0ab5e51393
https://doi.org/10.1016/s0038-1098(01)00391-x
https://doi.org/10.1016/s0038-1098(01)00391-x