Results 21 to 30 of about 142 (53)

Metallic bonding due to correlations: A quantum chemical ab-initio calculation of the cohesive energy of mercury

, 2004
Solid mercury in the rhombohedral structure is unbound within the self-consistent field (Hartree-Fock) approximation. The metallic binding is entirely due to electronic correlations.
Andrae, Axilrod, Beate Paulus, Deng, Dolg, Farid, Foster, Haberland, Hampel, Hartke, Kittel, Kresse, Krzysztof Rosciszewski, Kunz, Küchle, Moyano, Rosciszewski, Schwerdtfeger, Singh, Singh, Stoll, Zehnacker   +21 more
core   +1 more source

Stability of rocksalt polar surfaces: An ab initio study of MgO(111) and NiO(111) [PDF]

, 2003
Published ...
Bush, IJ, Harrison, NM, Wander, A
core   +1 more source

Magnetic coupling constants from a hybrid density functional with 35% Hartree-Fock exchange

, 2004
Published ...
Feng, XB, Harrison, NM
core   +1 more source

Properties of nitrogen-vacancy centers in diamond: group theoretic approach [PDF]

, 2010
We present a procedure that makes use of group theory to analyze and predict the main properties of the negatively charged nitrogen-vacancy (NV) center in diamond.
A Gali, A Trifonov, Altmann S L, Bates C A, Doherty M W Manson N B Delaney P Hollenberg L C L, E Kaxiras, E Togan, Griffith J S, J R Maze, Loubser J, Loubser J H N, M D Lukin, Maze J R, Nye J, Rogers L J, Rogers L J, Saunders V R, Stoneham A, Tamarat P, Tinkham M, Wrachtrup J, Y Chu, Yosida K, Yu P Y   +23 more
core   +2 more sources

The Stability of Polar Oxide Surfaces [PDF]

, 2001
The structures of the polar surfaces of ZnO are studied using ab initio calculations and surface x-ray diffraction. The experimental and theoretical relaxations are in good agreement.
Harrison, NM, McGrath, R, Norris, A, Schedin, F, Steadman, P, Thornton, G, Turner, TS, Wander, A   +7 more
core  

Multireference configuration interaction treatment of excited-state electron correlation in periodic systems: the band structure of trans-polyacetylene

, 2004
A systematic method to account for electron correlation in periodic systems which can predict quantitatively correct band structures of non-conducting solids from first principles is presented.
Albrecht, Albrecht, Albrecht, Albrecht, Ayala, Dunning, Fincher, Foster, Friend, Gräfenstein, Gräfenstein, Kahlert, Kaner, Knowles, Knowles, Leising, Pisani, Pople, Rohlfing, Ruini, Saunders, Suhai, Sun, Tani, Uwe Birkenheuer, Viktor Bezugly, Werner, Werner   +27 more
core   +1 more source

Oxygen-stripes in La0.5Ca0.5MnO3 from ab initio calculations

, 2003
We investigate the electronic, magnetic and orbital properties of La0.5Ca0.5MnO3 perovskite by means of an ab initio electronic structure calculation within the Hartree-Fock approximation.
F. C. Zhang, K. I. Kugel, K. I. Kugel, M. Towler, P. B. Littlewood, V. Ferrari   +5 more
core   +1 more source

The stability of polar oxide surfaces: The interaction of H2O with ZnO(0001) and ZnO(000(1)over-bar) [PDF]

, 2001
Published ...
Harrison, NM, Wander, A
core   +1 more source

Elastic properties of mono- and polycrystalline hexagonal AlB2-like diborides of s, p and d metals from first-principles calculations [PDF]

, 2008
We have performed accurate ab initio total energy calculations using the full-potential linearized augmented plane wave (FP-LAPW) method with the generalized gradient approximation (GGA) for the exchange-correlation potential to systematically ...
Alexander L Ivanovskii, Anderson O L, Beck P, Blaha P, Buzea C, Canfield P C, Cutler A, Eisterer M, Goldshmidt J, Guo H Z, Hao X, Hill R, Igor R Shein, Islam A K M A, Ivanovskii A L, Ivanovskii A L, Ivanovskii A L, Kuzma Y B, Lundstorm L, Mahmud S T, Matkovich M I, Milman V, Milman V, Mishra S K, Munro R G, Pearson W E, Perottoni C A, Post B, Pugh S F, Regalado E, Samsonov G V, Serebriakova T I, Shein I R Medvedeva N I Ivanovskii A L, Shi L A, Shveikin G P, Villars P, Voigt W, Wong-Ng W   +37 more
core   +1 more source

The convergence of the ab-initio many-body expansion for the cohesive energy of solid mercury

, 2004
A many-body expansion for mercury clusters of the form E = \sum_ ...
Beate Paulus, Hermann Stoll, J. P. Perdew, K. A. Peterson, Krzysztof Rosciszewski, Nicola Gaston, P. Knowles, Peter Schwerdtfeger, R. M. Dreizler, T. Helgaker   +9 more
core   +1 more source