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	Stability of CaCl2-type and α-PbO2-type SiO2 at high pressure and temperature determined by in-situ X-ray measurements [My Copy] Geophysical Research Letters, Vol. 30, No. 5. (5 March 2003), 1207. by Motohiko Murakami, Kei Hirose, Shigeaki Ono, Yasuo Ohishi posted to cacl2_apbo2_boundary by driver on 2009-01-20 02:49:52 as
	Ab initio calculation of the thermodynamic properties and atomic temperature factors of SiO2 alpha -quartz and stishovite [My Copy] Physical Review B, Vol. 51, No. 13. (1 April 1995), 8610. by Changyol Lee, Xavier Gonze posted to phonon_harmonic_approximation phonons quartz silica stishovite by driver on 2008-10-05 02:48:30 as
	Density functional theory in periodic systems using local Gaussian basis sets [My Copy] Computer Physics Communications, Vol. 98 (1996), pp. 181-205. by M. D. Towler, A. Zupanb, M. Causàa posted to crystal_code periodic_system by driver on 2008-09-21 02:28:49 as
	Density Functionals for Inorganometallic and Organometallic Chemistry [My Copy] Journal of Physical Chemistry A, Vol. 109 (2005), pp. 11127-11143. by E. Schultz, Y. Zhao, D. G. Truhlar posted to dft functionals by driver on 2008-09-19 23:32:26 as
	Energy-consistent pseudopotentials for quantum Monte Carlo calculations [My Copy] The Journal of Chemical Physics, Vol. 126, No. 23. (2007), 234105. by M. Burkatzki, C. Filippi, M. Dolg posted to bfd pseudopotentials qmc by driver on 2008-09-08 21:13:38 as along with 1 person krakauerphys
	On the elastic properties of lithium, sodium and potassium oxide. An ab initio study [My Copy] Chemical Physics, Vol. 156, No. 1. (15 September 1991), pp. 11-19. by R. Dovesi, C. Roetti, C. Freyria-Fava, M. Prencipe, V. R. Saunders posted to 65-111gdsi_8-411go silica_dft_project by driver on 2008-09-03 06:22:55 as
	A quantum mechanical study of the perovskite structure type of MgSiO3 [My Copy] Physics and Chemistry of Minerals, Vol. 20, No. 6. (1 December 1993), pp. 407-414. by Ph D'Arco, G. Sandrone, R. Dovesi, R. Orlando, V. R. Saunders posted to 65-111gdsi_8-411go magnesium_silicate silica_dft_project by driver on 2008-09-02 21:53:37 as
	Elastic constants and electronic structure of alkaline-earth chalcogenides. Performances of various hamiltonians [My Copy] Chemical Physics Letters, Vol. 367, No. 3-4. (6 January 2003), pp. 430-438. by F. Marinelli, A. Lichanot posted to b3lyp crystal_code silica_dft_project by driver on 2008-08-24 20:52:38 as
	The B3LYP hybrid density functional study on solids [My Copy] Frontiers of Physics in China, Vol. 1 (September 2006), pp. 339-343. by Z. Y. Chen, J. L. Yang posted to b3lyp crystal_code silica_dft_project by driver on 2008-08-24 20:49:32 as
	The vibrational frequencies of forsterite Mg_2SiO_4: an all-electron ab initio study with the CRYSTAL code [My Copy] Physics and Chemistry of Minerals, Vol. 33 (September 2006), pp. 383-393. by Y. Noel, M. Catti, P. D'Arco, R. Dovesi posted to crystal_code forsterite vibrational_frequencies by driver on 2008-08-22 23:46:35 as
	The calculation of the vibrational frequencies of crystalline compounds and its implementation in the CRYSTAL code [My Copy] Journal of Computational Chemistry, Vol. 25, No. 6. (2004), pp. 888-897. by F. Pascale, C. M. Zicovich-Wilson, López F. Gejo, B. Civalleri, R. Orlando, R. Dovesi posted to crystal_code silica_dft_project vibrational_frequencies by driver on 2008-08-22 23:42:28 as
	Calculation of the vibration frequencies of alpha-quartz: The effect of Hamiltonian and basis set [My Copy] Journal of Computational Chemistry, Vol. 25, No. 15. (2004), pp. 1873-1881. by C. M. Zicovich-Wilson, F. Pascale, C. Roetti, V. R. Saunders, R. Orlando, R. Dovesi posted to crystal_code phonons quartz silica_dft_project vibrational_frequencies by driver on 2008-08-22 23:36:36 as
	Basis set choice and basis set superposition error (BSSE) in periodic Hartree-Fock calculations on molecular crystals [My Copy] Phys. Chem. Chem. Phys., Vol. 3, No. 8. (2001), pp. 1518-1523. by Mark A. Spackman, Anthony S. Mitchell posted to basis_set_superposition_error crystal_code linear_dependence_problem silica_dft_project by driver on 2008-08-22 23:35:07 as
	Electronic structure of GdN, and the influence of exact exchange [My Copy] Journal of Physics: Condensed Matter, Vol. 20, No. 7. (2008), 075214. by K. Doll posted to crystal_code gdn linear_dependence_problem silica_dft_project by driver on 2008-08-22 23:31:41 as
	A comparison between plane wave and Gaussian-type orbital basis sets for hydrogen bonded systems: Formic acid as a test case [My Copy] J. Chem. Phys., Vol. 127, No. 15. (October 2007), 154102. by S. Tosoni, C. Tuma, J. Sauer, B. Civalleri, P. Ugliengo posted to crystal_code linear_dependence_problem silica_dft_project by driver on 2008-08-22 23:30:15 as
	A periodic ab initio study of the structure and relative stability of silica polymorphs [My Copy] Chemical Physics Letters, Vol. 292, No. 4-6. (14 August 1998), pp. 394-402. by B. Civalleri, C. M. Zicovich-Wilson, P. Ugliengo, V. R. Saunders, R. Dovesi posted to crystal_code dft polymorphs silica silica_dft_project by driver on 2008-08-22 23:27:05 as
	Structure and Energetics of SiO2 Polymorphs by Quantum-Mechanical and Semiclassical Approaches [My Copy] J. Phys. Chem. B, Vol. 104, No. 31. (10 August 2000), pp. 7259-7265. by M. Catti, B. Civalleri, P. Ugliengo posted to 6-6-21gd_6-31gd coesite cristobalite crystal_code quartz silica_dft_project tridymite by driver on 2008-08-22 23:25:08 as
	Model Structures and Electron Density Distributions for the Silica Polymorph Coesite at Pressure: An Assessment of OO Bonded Interactions [My Copy] J. Phys. Chem. B, Vol. 104, No. 45. (16 November 2000), pp. 10534-10542. by G. V. Gibbs, M. B. Boisen, K. M. Rosso, D. M. Teter, M. S. T. Bukowinski posted to 65-111gdsi_8-411go coesite crystal_code silica silica_dft_project by driver on 2008-08-22 23:23:35 as
	Model structures and properties of the electron density distribution for low quartz at pressure: a study of the SiO bond [My Copy] Journal of Molecular Structure, Vol. 485-486 (10 August 1999), pp. 13-25. by G. V. Gibbs, K. M. Rosso, D. M. Teter, Boisenjr, M. S. T. Bukowinski posted to 65-111gdsi_8-411go crystal_code silica_dft_project sio_molecule by driver on 2008-08-22 23:22:28 as
	SiO bonded interactions in coesite: a comparison of crystalline, molecular and experimental electron density distributions [My Copy] Physics and Chemistry of Minerals, Vol. 26 (1999), pp. 264-272. by K. M. Rosso, G. V. Gibbs, M. B. Boisen posted to 65-111gdsi_8-411go b3lyp coesite crystal_code dft silica silica_dft_project by driver on 2008-08-22 23:20:47 as
	First-principles study of crystalline silica [My Copy] Physical Review B, Vol. 49, No. 18. (1 May 1994), 12528. by Feng Liu, Stephen H. Garofalini, Dominic King-Smith, David Vanderbilt posted to cohesive_energy equation_of_state quartz silica silica_dft_project structural_properties by driver on 2008-08-22 23:18:05 as
	High-pressure crystal chemistry of stishovite [My Copy] American Mineralogist, Vol. 75 (1990), pp. 739-747. by N. L. Ross, J. F. Shu, R. M. Hazen, T. Gasparik posted to silica_dft_project stishovite x-ray_diffraction by driver on 2008-08-22 23:04:17 as
	Comparison of global and local adaptive coordinates for density-functional calculations [My Copy] Physical Review B, Vol. 63, No. 7. (26 January 2001), 075107. by D. R. Hamann posted to all_electron bulk_modulus dft pbe pw91 quartz silica silica_dft_project stishovite by driver on 2008-08-22 22:54:15 as
	Structural properties of nine silica polymorphs [My Copy] Physical Review B, Vol. 46, No. 1. (1 July 1992), 1. by Nitin R. Keskar, James R. Chelikowsky posted to cacl2 cristobalite polymorphs quartz silica silica_dft_project stishovite tridymite by driver on 2008-08-22 22:40:34 as
	Electronic structure, magnetism, and optical properties of Fe2SiO4 fayalite at ambient and high pressures: A GGA+U study [My Copy] Physical Review B, Vol. 69, No. 15. (15 April 2004), 155108. by Xuefan Jiang, G. Y. Guo posted to band_gap fayalite ggau by driver on 2008-08-19 16:54:53 as
	Optical Properties and Electronic Structure of Mantle Silicates [My Copy] Geophysical Journal International, Vol. 45, No. 1. (1976), pp. 59-87. by U. Nitsan, T. J. Shankland posted to band_gap fayalite mantle olivine silicate by driver on 2008-08-19 16:37:27 as
	Finite-size errors in quantum many-body simulations of extended systems [My Copy] Physical Review B, Vol. 59, No. 3. (15 January 1999), 1917. by P. R. C. Kent, Randolph Q. Hood, A. J. Williamson, R. J. Needs, W. M. C. Foulkes, G. Rajagopal posted to casino finite_size_errors mpc by driver on 2008-08-18 16:12:27 as
	Calculations of Silicon Self-Interstitial Defects [My Copy] Physical Review Letters, Vol. 83, No. 12. (1999), 2351. by W. K. Leung, R. J. Needs, G. Rajagopal, S. Itoh, S. Ihara posted to dmc interstitials qmc silicon by driver on 2008-08-17 22:46:13 as
	Exchange and correlation in silicon [My Copy] Physical Review B, Vol. 57, No. 15. (15 April 1998), 8972. by Randolph Q. Hood, M. Y. Chou, A. J. Williamson, G. Rajagopal, R. J. Needs posted to pair_correlation_function qmc silicon xc-hole by driver on 2008-08-14 02:55:14 as
	Quantum Monte Carlo study of sodium [My Copy] Physical Review B, Vol. 68, No. 16. (14 October 2003), 165103. by Ryo Maezono, M. D. Towler, Y. Lee, R. J. Needs posted to pair_correlation_function qmc sodium xc-hole by driver on 2008-08-14 02:54:53 as
	New Superhard Phases for Three-Dimensional C60-based Fullerites [My Copy] Physical Review Letters, Vol. 85, No. 11. (2000), 2328. by E. Burgos, E. Halac, Ruben Weht, H. Bonadeo, Emilio Artacho, Pablo Ordejón posted to c60 superhard_materials by driver on 2008-08-09 22:54:54 as
	Theoretical study of new superhard materials: B[sub 4]C[sub 3] [My Copy] Journal of Applied Physics, Vol. 102, No. 8. (2007) by Faming Gao, Dennis D. Klug, John S. Tse posted to b4c3 superhard_materials by driver on 2008-08-09 22:53:44 as
	SYNTHESIS AND DESIGN OF SUPERHARD MATERIALS [My Copy] Annual Review of Materials Research, Vol. 31, No. 1. (2001), pp. 1-23. by J. Haines, J. M. Leger, G. Bocquillon posted to cbn cn design diamond high_pressure stishovite superhard_materials synthesis by driver on 2008-08-09 22:51:59 as
	A new superhard material: Osmium diboride OsB2 [My Copy] Solid State Communications, Vol. 139, No. 5. (August 2006), pp. 227-231. by M. Hebbache, L. Stuparevic, D. Zivkovic posted to osmium_diboride superhard_materials by driver on 2008-08-09 22:49:19 as
	Bonding and elasticity of stishovite SiO2 at high pressure: Linearized augmented plane wave calculations [My Copy] American Mineralogist, Vol. 76 (1991), pp. 733-742. by R. E. Cohen posted to bonding elastic_constant lapw stishovite by driver on 2008-08-09 22:40:43 as
	First-principles predictions of elasticity and phase transitions in high pressure SiO2 and geophysical implications [My Copy] High-Pressure Research: Application to Earth and Planetary Sciences (1992), pp. 425-431. by R. E. Cohen edited by Y. Syono, M. Manghnani posted to ab_initio b1g_mode cacl2 dft instability lapw lda phase_transition raman rutile shear_modulus stishovite by driver on 2008-08-09 22:33:22 as
	Transformation of stishovite to a denser phase at lower-mantle pressures [My Copy] Nature, Vol. 374, No. 6519. (16 March 1995), pp. 243-245. by Kathleen J. Kingma, Ronald E. Cohen, Russell J. Hemley, Ho-Kwang Mao posted to cacl2 elastic_constant_softening instability raman shear_modulus silica stishovite by driver on 2008-08-09 22:28:37 as
	Structure and Bonding in the Deep Mantle and Core [My Copy] Philosophical Transactions: Mathematical, Physical and Engineering Sciences, Vol. 354 (1996), pp. 1461-1479. by R. J. Hemley, R. E. Cohen posted to ab_initio core dft experiment fe feni feo high_pressure magnesium_silicate mantle mgo silica structure by driver on 2008-08-09 22:27:08 as
	Superhard Materials [My Copy] physica status solidi (b), Vol. 217, No. 1. (2000), pp. 533-543. by J. E. Lowther posted to ab_initio superhard_materials by driver on 2008-08-09 22:06:29 as
	Vanadium oxide compounds with quantum Monte Carlo. [My Copy] Physical chemistry chemical physics : PCCP, Vol. 10, No. 23. (21 June 2008), pp. 3371-3376. by A. Bande, A. Lüchow posted to qmc vanadium_oxide by driver on 2008-08-09 21:57:51 as
	New materials from high-pressure experiments [My Copy] Nat Mater, Vol. 1, No. 1. (2002), pp. 19-25. by Paul F. Mcmillan posted to bulk_modulus high_pressure incompressible superhard_materials by driver on 2008-08-09 21:55:25 as
	Simulation of mineral solid solutions at zero and high pressure using lattice statics, lattice dynamics and Monte Carlo methods [My Copy] Journal of Physics: Condensed Matter, Vol. 16 (2004), pp. 2751-2770. by I. T. Todorov, N. L. Allan, Yu M. Lavrentiev, C. L. Freeman, C. E. Mohn, J. A. Purton posted to alloys cluster_variation_method minerals monte_carlo quasi_random_structures solid_solutions by driver on 2008-08-09 21:48:59 as
	Energy and Variance Optimization of Many-Body Wave Functions [My Copy] Physical Review Letters, Vol. 94, No. 15. (2005) by C. J. Umrigar, Claudia Filippi posted to energy_minimization newton_step qmc by driver on 2008-08-02 00:35:58 as
	Finite-size errors in continuum quantum Monte Carlo calculations [My Copy] (5 Jun 2008) by N. D. Drummond, R. J. Needs, A. Sorouri, W. M. C. Foulkes posted to finite_size_errors mpc qmc by driver on 2008-07-30 17:35:19 as
	Quantum Monte Carlo calculations of the structural properties and the B1-B2 phase transition of MgO [My Copy] Physical Review B, Vol. 72 (2005), 14114. by D. Alfe, M. Alfredsson, J. Brodholt, M. J. Gillan, M. D. Towler, R. J. Needs posted to dmc equation_of_state mgo qmc qmc_bulk_modulus by driver on 2008-07-30 17:33:07 as
	Quantum Monte Carlo, density functional theory, and pair potential studies of solid neon [My Copy] Physical Review B (Condensed Matter and Materials Physics), Vol. 73, No. 2. (2006) by N. D. Drummond, R. J. Needs posted to dmc dmc_time_step equation_of_state neon pair_potential qmc qmc_bulk_modulus by driver on 2008-07-30 17:24:50 as
	Structural properties and enthalpy of formation of magnesium hydride from quantum Monte Carlo calculations [My Copy] Physical Review B (Condensed Matter and Materials Physics), Vol. 77, No. 10. (2008) by M. Pozzo, D. Alfè posted to cohesive_energy dmc dmc_time_step equation_of_state magnesium_hydride qmc_bulk_modulus vmc by driver on 2008-07-30 16:28:21 as along with 1 person wparker
	Diamond and beta -tin structures of Si studied with quantum Monte Carlo calculations [My Copy] Physical Review B, Vol. 70, No. 21. (3 December 2004), 214102. by D. Alfè, M. J. Gillan, M. D. Towler, R. J. Needs posted to beta_tin dft diamond dmc dmc_time_step qmc qmc_bulk_modulus silicon vmc by driver on 2008-07-30 16:23:49 as
	First-Principles Studies of the Metallization and the Equation of State of Solid Helium [My Copy] (28 May 2008) by Saad A. Khairallah, Burkhard Militzer posted to band_gap dft gga gw helium high_pressure qmc by driver on 2008-07-30 16:19:26 as
	Equation of State and Raman Frequency of Diamond from Quantum Monte Carlo Simulations [My Copy] Physical Review Letters, Vol. 98, No. 2. (2007) by Ryo Maezono, A. Ma, M. D. Towler, R. J. Needs posted to diamond equation_of_state qmc qmc_bulk_modulus raman by driver on 2008-07-30 16:18:09 as

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dft	33
silica_dft_project	23
qmc	20
silica	16
stishovite	16
crystal_code	15
forsterite	15
wadsleyite	14
mno	13
quartz	12
ringwoodite	12
equation_of_state	11
x-ray_diffraction	11
silicon	10
magnesium_silicate	8
bulk_modulus	7
fofa	7
iron	7
olivine	7
ab_initio	6
dmc	6
experiment	6
lapw	6
mgo	6
qmc_bulk_modulus	6
superhard_materials	6
65-111gdsi_8-411go	5
b3lyp	5
high_pressure	5
lda	5
raman	5
spinel	5
diamond	4
fayalite	4
structural_properties	4
band_gap	3
cacl2	3
casino	3
coesite	3
dmc_time_step	3
earth	3
elastic_constant	3
gga	3
linear_dependence_problem	3
magnetic_properties	3
mantle	3
pbe	3
phase_diagram	3
phase_transformations	3
phonons	3
structure	3
transition_pressure	3
vibrational_frequencies	3
vmc	3
420_discontinuity	2
660km_discontinuity	2
all_electron	2
all-electron	2
atomistic_method	2
beta_tin	2
cohesive_energy	2
cristobalite	2
diffusion	2
feo	2
finite_size_errors	2
hse	2
instability	2
interstitials	2
metallization	2
minerals	2
mpc	2
neutron_diffraction	2
orbital_magnetism	2
pair_correlation_function	2
polymorphs	2
pressure	2
pseudopotential	2
pseudopotentials	2
pw91	2
quasi_harmonic_approximation	2
review	2
shear_modulus	2
solids	2
sound_velocity	2
transition_metals	2
tridymite	2
wcgga	2
xc-hole	2
6-6-21gd_6-31gd	1
alloys	1
aluminum	1
am05	1
b1g_mode	1
b4c3	1
backflow	1
basis_set_superposition_error	1
bfd	1
bonding	1
c60	1
cacl2_apbo2_boundary	1
cacl2_structure	1
calorimetry	1
cbn	1
cluster_variation_method	1
cn	1
collapse	1
comparison	1
computer_simulation_beyond_experiment	1
core	1
defects	1
design	1
diamond_anvil	1
di_interstitials	1
dmft	1
elastic_constant_softening	1
elasticity	1
electronic_properties	1
energy_minimization	1
fe	1
feni	1
fermion_sign_problem	1
ferropericlase	1
functionals	1
gdn	1
general_theory	1
ggau	1
gw	1
harmonic_approximation	1
hartree_fock	1
helium	1
incompressible	1
jastrow	1
lattice_vibrations	1
lda_u	1
lower_mantle	1
magnesiowustite	1
magnesium_hydride	1
magnetic_collapse	1
measured	1
mg_pseudopotential	1
molecular_dynamics	1
moment	1
monte_carlo	1
mott_transition	1
neon	1
newton_step	1
ohmms	1
opium	1
optimization	1
osmium_diboride	1
oxygen_position_dependence	1
pair_potential	1
peg_model	1
periclase	1
periodic_system	1
perovsikite	1
perovskite	1
phase_energy_difference	1
phase_transition	1
phonon_harmonic_approximation	1
post_perovskite	1
postspinel	1
pyrite	1
quasi_random_structures	1
rutile	1
sic	1
silica_phases	1
silicate	1
single_interstitials	1
sio_molecule	1
small_time_step_error	1
sodium	1
solid_solutions	1
spin_transition	1
synthesis	1
theory	1
transition_metal_oxides	1
tri_interstitials	1
ultrasoft	1
vanadium_oxide	1
variance_minimization	1
vasp	1
volume_collapse	1
wien2k	1

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