Zobrazeno 1 - 9
of 9
pro vyhledávání: '"J. C. Boettger"'
Publikováno v:
International Journal of Quantum Chemistry. 18:585-596
Initially the Hartree-Fock approach to solids containing narrow occupied bands is reviewed. The presence of local states and hopping conductivity is considered in the single determinant limit. The consequences of such considerations are discussed for
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f776bc43d4423160d0893e4ee01355e7
https://doi.org/10.1002/qua.560180859
https://doi.org/10.1002/qua.560180859
Autor:
J C Boettger, B I Dunlap
Publikováno v:
Journal of Physics B: Atomic, Molecular and Optical Physics. 29:4907-4913
Large basis set local-density-functional calculations on fullerenes, graphene and graphite suggest that fullerene stability increases monotonically with the number of carbon atoms (N), and is nearly linear in 1/N. is less stable energetically than an
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d1f308cff5fa9c3da6dab442bb58bf47
https://doi.org/10.1088/0953-4075/29/21/004
https://doi.org/10.1088/0953-4075/29/21/004
Time‐resolved shock‐wave experiments on granite and numerical simulations using dynamic phase mixing
Publikováno v:
Journal of Applied Physics. 78:5155-5165
A recently developed model for simulating the dynamic behavior of silicate materials is applied to the loading and unloading properties of granite. Four time‐resolved wave profile measurements on granite are presented and used to supplement Hugonio
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::de26188df2f0374a215079fcd49d7772
https://doi.org/10.1063/1.359748
https://doi.org/10.1063/1.359748
Autor:
J. C. Boettger
Publikováno v:
Journal of Applied Physics. 72:5500-5508
A new model has been developed to describe the {alpha}-quartz to stishovite phase transition in silica under shock-loading conditions. During hydrodynamic simulations, individual global equations of state for the {alpha}-quartz and stishovite phases
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::42f46ee45e5f0f4b3e73c92447a336f9
https://doi.org/10.1063/1.351945
https://doi.org/10.1063/1.351945
Autor:
J. C. Boettger, S. B. Trickey
Publikováno v:
Physical Review B. 75
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::84323bd8ef963fff52bd82410d63b642
https://doi.org/10.1103/physrevb.75.199903
https://doi.org/10.1103/physrevb.75.199903
Publikováno v:
AIP Conference Proceedings.
We discuss the development of accurate equations of state by combining electronic structure theory for the lattice vibrations and electronic excitations with an empirical static lattice electronic energy (cold curve). We present applications to the f
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::57d378053bfad521a2437f7f03793b16
https://doi.org/10.1063/1.2263272
https://doi.org/10.1063/1.2263272
Autor:
J. C. Boettger, S. B. Trickey
Publikováno v:
Computer Physics Communications. 32:361-365
A novel utilization of the multiparameter dynamical convergence accelerator introduced by Pratt for atomic electronic structure calculations is presented for the Wang-Callaway LCGTO energy band codes. The instabilities in the original Pratt technique
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4e450223382689f1ce836540d4234bb0
https://doi.org/10.1016/0010-4655(84)90053-5
https://doi.org/10.1016/0010-4655(84)90053-5
Autor:
S. B. Trickey, J. C. Boettger
Publikováno v:
Physical Review B. 29:6425-6433
Callaway, Zou, and Bagayoko [Phys. Rev. B 27, 631 (1983)] (CZB) have presented algorithms for extracting crystalline total energies from Fourier-transform, linear combinations of Gaussian-type orbitals (LCGTO's), local-density-functional electronic-s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6c2f1b000cce50adbd3e5ada0ec6ca3a
https://doi.org/10.1103/physrevb.29.6425
https://doi.org/10.1103/physrevb.29.6425
Autor:
J. C. Boettger, A. B. Kunz
Publikováno v:
Physical Review B. 27:1359-1362
Ab initio energy bands have been obtained for CdO via the self-consistent Hartree-Fock method. Correlation has been included in the form of polarization and relaxation corrections. The calculated band structure is compared to experiment and previous
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d20e83f1c45cf781d934153a678bc06f
https://doi.org/10.1103/physrevb.27.1359
https://doi.org/10.1103/physrevb.27.1359