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Original Articles

Wavefunction methods in electronic-structure theory of solids

Pages 909-948 | Published online: 08 Nov 2010

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J.J. Villaverde, B. Sevilla-Morán, C. López-Goti, J.L. Alonso-Prados & P. Sandín-España. (2020) QSAR/QSPR models based on quantum chemistry for risk assessment of pesticides according to current European legislation. SAR and QSAR in Environmental Research 31:1, pages 49-72.
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So Hirata. (2010) Bridging quantum chemistry and solid-state physics. Molecular Physics 108:21-23, pages 3113-3124.
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C. Pisani , G. Capecchi, S. Casassa & L. Maschio. (2005) Computational aspects of a local-MP2 treatment of electron correlation in periodic systems: SiC vs BeS. Molecular Physics 103:18, pages 2527-2536.
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Y. Kakehashi. (2004) Electron correlations and many-body techniques in magnetism. Advances in Physics 53:4, pages 497-536.
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Articles from other publishers (44)

R. A. EvarestovR. A. Evarestov. 2020. Theoretical Modeling of Inorganic Nanostructures. Theoretical Modeling of Inorganic Nanostructures 123 219 .
Sumal Chandra & Yoshiro Kakehashi. (2016) First-Principles Theory of Momentum Dependent Local Ansatz Approach to Correlated Electron System. Journal of the Physical Society of Japan 85:6, pages 064714.
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R.A. EvarestovR. A. Evarestov. 2015. Theoretical Modeling of Inorganic Nanostructures. Theoretical Modeling of Inorganic Nanostructures 113 214 .
Yoshiro Kakehashi, Sumal Chandra, Derwyn Rowlands & M. Atiqur R. Patoary. (2014) Momentum-dependent local ansatz approach to correlated electrons. Modern Physics Letters B 28:19, pages 1430007.
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Alexandrina Stoyanova, Alexander O. Mitrushchenkov, Liviu Hozoi, Hermann Stoll & Peter Fulde. (2014) Electron correlation effects in diamond: A wave-function quantum-chemistry study of the quasiparticle band structure. Physical Review B 89:23.
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M. W. Haverkort, M. Zwierzycki & O. K. Andersen. (2012) Multiplet ligand-field theory using Wannier orbitals. Physical Review B 85:16.
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Robert A. EvarestovRobert A. Evarestov. 2012. Quantum Chemistry of Solids. Quantum Chemistry of Solids 157 206 .
M. Atiqur R. Patoary & Yoshiro Kakehashi. (2011) Momentum Dependent Local-Ansatz Approach to Correlated Electron Systems: Non Half-Filled Case. Journal of the Physical Society of Japan 80:11, pages 114708.
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María Pilar de Lara-Castells & Alexander O. Mitrushchenkov. (2011) A Finite Cluster Approach to an Extended Transition Metal Oxide: A Wave Function Based Study. The Journal of Physical Chemistry C 115:35, pages 17540-17557.
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A. Stoyanova, L. Hozoi, P. Fulde & H. Stoll. (2011) Wave-function-based approach to quasiparticle bands: Insight into the electronic structure of -ZnS . Physical Review B 83:20.
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Andreas Hermann & Peter Schwerdtfeger. (2009) Complete basis set limit second-order Møller–Plesset calculations for the fcc lattices of neon, argon, krypton, and xenon. The Journal of Chemical Physics 131:24.
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Yoshiro Kakehashi, Tetsuro Nakamura & Peter Fulde. (2009) Full Self-Consistent Projection Operator Approach to Nonlocal Excitations in Solids. Journal of the Physical Society of Japan 78:12, pages 124710.
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A. Stoyanova, L. Hozoi, P. Fulde & H. Stoll. (2009) Correlation-induced corrections to the band structure of boron nitride: A wave-function-based approach. The Journal of Chemical Physics 131:4.
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L Hozoi, U Birkenheuer, H Stoll & P Fulde. (2009) Spin-state transition and spin-polaron physics in cobalt oxide perovskites: ab initio approach based on quantum chemical methods . New Journal of Physics 11:2, pages 023023.
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So Hirata. (2009) Quantum chemistry of macromolecules and solids. Physical Chemistry Chemical Physics 11:38, pages 8397.
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L. Hozoi, M. S. Laad & P. Fulde. (2008) Fermiology of cuprates from first principles: From small pockets to the Luttinger Fermi surface. Physical Review B 78:16.
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M. J. Gillan, D. Alfè, S. de Gironcoli & F. R. Manby. (2008) High-precision calculation of Hartree-Fock energy of crystals. Journal of Computational Chemistry 29:13, pages 2098-2106.
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Bruce Shore. (2008) Coherent manipulations of atoms using laser light. Acta Physica Slovaca. Reviews and Tutorials 58:3.
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L. Hozoi, U. Birkenheuer, P. Fulde, A. Mitrushchenkov & H. Stoll. (2007) Ab initio wave function-based methods for excited states in solids: Correlation corrections to the band structure of ionic oxides . Physical Review B 76:8.
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Yoshiro Kakehashi & Peter Fulde. (2007) Nonlocal Excitation Spectra in Two-Dimensional Doped Hubbard Model. Journal of the Physical Society of Japan 76:7, pages 074702.
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BEATE PAULUS. (2012) THE METHOD OF INCREMENTS — A WAVEFUNCTION-BASED AB-INITIO CORRELATION METHOD FOR SOLIDS. International Journal of Modern Physics B 21:13n14, pages 2204-2214.
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Qing-Miao Hu, Karsten Reuter & Matthias Scheffler. (2007) Towards an Exact Treatment of Exchange and Correlation in Materials: Application to the “CO Adsorption Puzzle” and Other Systems. Physical Review Letters 98:17.
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Christian Buth. (2007) A priori Wannier functions from modified Hartree-Fock and Kohn-Sham equations . Physical Review B 75:12.
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Christian Buth. (2006) Quasiparticle band structure of infinite hydrogen fluoride and hydrogen chloride chains. The Journal of Chemical Physics 125:15.
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Christian Buth & Beate Paulus. (2006) Hydrogen bonding in infinite hydrogen fluoride and hydrogen chloride chains. Physical Review B 74:4.
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Elena Voloshina & Beate Paulus. (2006) Influence of electronic correlations on the ground-state properties of cerium dioxide. The Journal of Chemical Physics 124:23.
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Elke Pahl & Uwe Birkenheuer. (2006) Frozen local hole approximation. The Journal of Chemical Physics 124:21.
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Priya Sony & Alok Shukla. (2006) Ab initio real-space Hartree-Fock and correlated approach to optical dielectric constants of crystalline insulators . Physical Review B 73:16.
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A.M. Tokmachev & R. Dronskowski. (2006) A geminal model for the electronic structures of extended systems. Chemical Physics 322:3, pages 423-432.
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Peter Fulde, Peter Thalmeier & Gertrud Zwicknagl. 2006. Solid State Physics - Advances in Research and Applications. Solid State Physics - Advances in Research and Applications 1 180 .
Christian Buth, Uwe Birkenheuer, Martin Albrecht & Peter Fulde. (2005) Ab initio Green’s function formalism for band structures . Physical Review B 72:19.
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Hermann Stoll, Beate Paulus & Peter Fulde. (2005) On the accuracy of correlation-energy expansions in terms of local increments. The Journal of Chemical Physics 123:14.
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Peter Fulde. (2005) Method of increments for excitations in correlated electron systems. Theoretical Chemistry Accounts 114:4-5, pages 255-258.
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A. M. Tokmachev & R. Dronskowski. (2005) Group functions for the analysis of the electronic structures of polymers. Physical Review B 71:19.
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C. Pisani, M. Busso, G. Capecchi, S. Casassa, R. Dovesi, L. Maschio, C. Zicovich-Wilson & M. Schütz. (2005) Local-MP2 electron correlation method for nonconducting crystals. The Journal of Chemical Physics 122:9.
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Beate Paulus. (2004) Wave-function-based ab initio correlation treatment for the buckminsterfullerene C60. International Journal of Quantum Chemistry 100:6, pages 1026-1032.
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Y. Kakehashi & P. Fulde. (2004) Self-consistent projection operator approach to nonlocal excitation spectra. Physical Review B 70:19.
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Christian Buth & Beate Paulus. (2004) Basis set convergence in extended systems: infinite hydrogen fluoride and hydrogen chloride chains. Chemical Physics Letters 398:1-3, pages 44-49.
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Y. Kakehashi & P. Fulde. (2004) Self-consistent projection operator approach to excitation spectra: Role of correlated wave function. Physical Review B 70:15.
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C Sousa, C de Graaf, N Lopez, N M Harrison & F Illas. (2004) Ab initio theory of magnetic interactions at surfaces . Journal of Physics: Condensed Matter 16:26, pages S2557-S2574.
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D. Muñoz, N. M. Harrison & F. Illas. (2004) Electronic and magnetic structure of from hybrid periodic density-functional theory . Physical Review B 69:8.
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Y. Kakehashi & P. Fulde. (2004) Coherent potential approximation and projection operators for interacting electrons. Physical Review B 69:4.
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N. Kaltsoyannis & J.E. McGradyFurio Corà, Maria Alfredsson, Giuseppe Mallia, Derek S. Middlemiss, William C. Mackrodt, Roberto Dovesi & Roberto Orlando. 2004. Principles and Applications of Density Functional Theory in Inorganic Chemistry II. Principles and Applications of Density Functional Theory in Inorganic Chemistry II 171 232 .
P. Ziesche & F. Tasnádi. (2004) Methods for electronic-structure calculations: Overview from a reduced-density-matrix point of view. International Journal of Quantum Chemistry 100:4, pages 495-508.
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