Results 11 to 20 of about 142 (53)

Exchange coupling in CaMnO$_3$ and LaMnO$_3$: configuration interaction and the coupling mechanism

, 2001
The equilibrium structure and exchange constants of CaMnO$_3$ and LaMnO$_3$ have been investigated using total energy unrestricted Hartree-Fock (UHF) and localised orbital configuration interaction (CI) calculations on the bulk compounds and Mn$_2$O$_{11}
A.J. Millis, A.J. Millis, B.C. Tofield, C. H. Patterson, D.D. Sarma, E.O. Wollan, F. Moussa, H. Meskine, I. de P.R. Moreira, I.V. Solovyev, I.V. Solovyev, I.V. Solovyev, J. Rodriguez-Carvajal, J.A.M. van Roosmalen, J.A.M. van Roosmalen, J.A.M. van Roosmalen, J.B. Goodenough, J.B.A.A. Elemans, J.F. Mitchell, J.M.D. Coey, K. Hirota, L.F. Feiner, M. Nicastro, M. Nicastro, M.D. Towler, P. Norby, P.J. Hay, Q. Huang, R.D. Shannon, R.J. Buenker, R.L. Martin, R.L. Martin, S. Foster, T. Mizokawa, T. Yamanouchi, W.C. Mackrodt, W.E. Pickett, Y.-S. Su   +37 more
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Dissociation energy of the water dimer from Quantum Monte Carlo calculations

, 2007
We report a study of the electronic dissociation energy of the water dimer using quantum Monte Carlo (QMC) techniques. We have performed variational quantum Monte Carlo (VMC) and diffusion quantum Monte Carlo (DMC) calculations of the electronic ground ...
Gurtubay, I. G., Needs, R. J.
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Periodic density functional study of Rh and Pd interaction with the (100)MgO surface [PDF]

, 2009
The adsorption geometry and electronic properties of palladium and rhodium atoms deposited on the regular (100)MgO surface were analyzed by means of periodic DFT calculations using local, gradient-corrected and hybrid (B3LYP) functionals.
Alexiev, Valentin, Lacaze-Dufaure, Corinne, Mijoule, Claude, Mineva, Tzonka, Russo, Nino, Sicilia, Emilia   +5 more
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How the hydrogen bond in NH$_4$F is revealed with Compton scattering

, 2009
In order to probe electron wave functions involved in the bonding of NH$_4$F, we have performed Compton scattering experiments in an oriented single crystal and in a powder. Ab initio calculations of the Compton profiles for NH$_4$F and NH$_4$Cl are used
Barbiellini, B., Bellin, Ch., Buslaps, T., Loupias, G., Shukla, A.   +4 more
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Ab initio study of MF2 (M=Mn, Fe, Co, Ni) rutile-type compounds using the periodic unrestricted Hartree-Fock approach [PDF]

, 2000
The ab initio periodic unrestricted Hartree-Fock method has been applied in the investigation of the ground-state structural, electronic, and magnetic properties of the rutile-type compounds MF2 (M=Mn, Fe, Co, and Ni).
Dovesi, R., Moreira, Ibério de Pinho Ribeiro, Orlando, Roberto, Roetti, C., Saunders, Víctor R.   +4 more
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Electronic structure of CaCuO2 from the B3LYP hybrid density functional [PDF]

, 2004
Published ...
A. Lombardi, A. Svane, A.D. Becke, A.D. Becke, B.O. Wells, C. Kim, C. Lee, D. Singh, D. Singh, D. Vaknin, D.L. Novikov, H. Wu, J. Muscat, J.K. Perry, J.M. Ginder, L.F. Mattheiss, L.L. Miller, M. Azuma, M.A. Korotin, M.T. Czyzyk, N. M. Harrison, N.M. Harrison, S.H. Vosko, T. Siegrist, V.I. Anisimov, W.E. Pickett, W.M. Temmerman, Xiao-Bing Feng, Y. Tokura, Y.-S. Su   +29 more
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Fotoluminiscencia del PbTiO₃ en estado amorfo analizada por métodos ab-initio periódicos

Boletín de la Sociedad Española de Cerámica y Vidrio, 2004
In this work we have carried out ab-initio calculations for the PbTiO3, with space group P4/mmm. The formalism of the density functional theory of has been used with the hybrid functional B3LYP.
Beltrán, A., Longo, E., Leite, E. R., de Lazaro, S. R.   +3 more
doaj  

Jastrow correlation factor for atoms, molecules, and solids [PDF]

, 2004
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.
A. Malatesta, C. J. Umrigar, J. D. Morgan III, M. D. Towler, N. D. Drummond, R. J. Needs, V. A. Fock, V. A. Fock, V. R. Saunders, X. Li   +9 more
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Unrestricted Hartree-Fock theory of Wigner crystals

, 2009
We demonstrate that unrestricted Hartree-Fock theory applied to electrons in a uniform potential has stable Wigner crystal solutions for $r_s \geq 1.44$ in two dimensions and $r_s \geq 4.5$ in three dimensions.
A.W. Overhauser, A.W. Overhauser, B. Tanatar, C. Attaccalite, C. Yannouleas, C.C. Grimes, D.M. Ceperley, E.P. Wigner, E.P. Wigner, E.Y. Andrei, F. Rapisarda, F.H. Zong, G. Ortiz, J. R. Trail, M. D. Towler, P. Glasson, P.M. Platzman, R. J. Needs, R.L. Willett, W.J. Carr, W.J. Carr, W.M.C. Foulkes   +21 more
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Compressibility and thermal expansion of cubic silicon nitride [PDF]

, 2002
The compressibility and thermal expansion of the cubic silicon nitride (c-Si3N4) phase have been investigated by performing in situ x-ray powder-diffraction measurements using synchrotron radiation, complemented with computer simulations by means of ...
A. D. Becke, A. Fitch, A. Zerr, C. M. Marian, D. J. Frost, E. Dooryhee, E. Francisco, E. Soignard, F. Birch, F. Birch, G. A. Slack, H. He, H. K. Mao, H. Lindelov, I. C. Huseby, I. Tanaka, J. M. Leger, J. M. Recio, J. M. Recio, J. Z. Jiang, J. Z. Jiang, J. Z. Jiang, J. Z. Jiang, K. Ståhl, L. Gerward, M. Mezouar, M. Schwarz, P. Mori-Sanchez, P. Mori-Sanchez, R. J. Bruls, S. Carlson, S. D. Mo, T. Sekine, T. Sekine, W. Y. Ching, Y. Okada   +35 more
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