Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions
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A. Tkatchenko | M. Scheffler | X. Ren | P. Rinke | V. Blum | Jürgen Wieferink | A. Sanfilippo | K. Reuter
[1] M. Plesset,et al. Note on an Approximation Treatment for Many-Electron Systems , 1934 .
[2] F. London,et al. The general theory of molecular forces , 1937 .
[3] H. Casimir,et al. The Influence of Retardation on the London-van der Waals Forces , 1948 .
[4] D. Pines. A Collective Description of-Electron Interactions: III. Coulomb Interactions in a Degenerate Electron Gas , 1953 .
[5] K. Brueckner,et al. TWO-BODY FORCES AND NUCLEAR SATURATION. III. DETAILS OF THE STRUCTURE OF THE NUCLEUS , 1955 .
[6] E. Lifshitz. The theory of molecular attractive forces between solids , 1956 .
[7] M. Gell-Mann,et al. Correlation Energy of an Electron Gas at High Density , 1957 .
[8] Jeffrey Goldstone,et al. Derivation of the Brueckner many-body theory , 1957, Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences.
[9] William F. Meggers,et al. Quantum Theory of Atomic Structure , 1960 .
[10] F. Coester,et al. Short-range correlations in nuclear wave functions , 1960 .
[11] Leo P. Kadanoff,et al. CONSERVATION LAWS AND CORRELATION FUNCTIONS , 1961 .
[12] C. Schwartz,et al. Importance of Angular Correlations between Atomic Electrons , 1962 .
[13] G. Baym,et al. Self-Consistent Approximations in Many-Body Systems , 1962 .
[14] Stephen L. Adler,et al. Quantum theory of the dielectric constant in real solids. , 1962 .
[15] R. A. Silverman,et al. Methods of Quantum Field Theory in Statistical Physics , 1964 .
[16] Nathan Wiser,et al. Dielectric Constant with Local Field Effects Included , 1963 .
[17] P. Hohenberg,et al. Inhomogeneous Electron Gas , 1964 .
[18] L. Hedin. NEW METHOD FOR CALCULATING THE ONE-PARTICLE GREEN'S FUNCTION WITH APPLICATION TO THE ELECTRON-GAS PROBLEM , 1965 .
[19] W. Kohn,et al. Self-Consistent Equations Including Exchange and Correlation Effects , 1965 .
[20] G. Arfken. Mathematical Methods for Physicists , 1967 .
[21] J. Cizek. On the Correlation Problem in Atomic and Molecular Systems. Calculation of Wavefunction Components in Ursell-Type Expansion Using Quantum-Field Theoretical Methods , 1966 .
[22] Per-Olov Löwdin,et al. QUANTUM THEORY OF MANY-PARTICLE SYSTEMS. , 1969 .
[23] S. F. Boys,et al. The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors , 1970 .
[24] Frank P. Billingsley,et al. Limited Expansion of Diatomic Overlap (LEDO): A Near‐Accurate Approximate Ab Initio LCAO MO Method. I. Theory and Preliminary Investigations , 1971 .
[25] 藤田 純一,et al. A.L. Fetter and J.D. Walecka: Quantum Theory of Many-Particle Systems, McGraw-Hill Book Co., New York, 1971, 601頁, 15×23cm, 7,800円. , 1971 .
[26] J. L. Whitten,et al. Coulombic potential energy integrals and approximations , 1973 .
[27] J. Harris,et al. Correlation energy and van der Waals interaction of coupled metal films , 1975 .
[28] O. K. Andersen,et al. Linear methods in band theory , 1975 .
[29] John P. Perdew,et al. The exchange-correlation energy of a metallic surface , 1975 .
[30] J. D. Talman,et al. Optimized effective atomic central potential , 1976 .
[31] B. Lundqvist,et al. Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism , 1976 .
[32] John P. Perdew,et al. Exchange-correlation energy of a metallic surface: Wave-vector analysis , 1977 .
[33] J. D. Talman,et al. Numerical Fourier and Bessel transforms in logarithmic variables , 1978 .
[34] John R. Sabin,et al. On some approximations in applications of Xα theory , 1979 .
[35] G. Herzberg,et al. Constants of diatomic molecules , 1979 .
[36] A. Szabó,et al. Modern quantum chemistry : introduction to advanced electronic structure theory , 1982 .
[37] J. Mintmire,et al. Local-density-functional methods in two-dimensionally periodic systems. Hydrogen and beryllium monolayers , 1982 .
[38] S. Suhai,et al. Quasiparticle energy-band structures in semiconducting polymers: Correlation effects on the band gap in polyacetylene , 1983 .
[39] D. Langreth,et al. Beyond the local-density approximation in calculations of ground-state electronic properties , 1983 .
[40] J. D. Talman. Numerical calculation of four-center Coulomb integrals , 1984 .
[41] R. Hill,et al. Rates of convergence and error estimation formulas for the Rayleigh–Ritz variational method , 1985 .
[42] Louie,et al. Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies. , 1986, Physical review. B, Condensed matter.
[43] Godby,et al. Accurate exchange-correlation potential for silicon and its discontinuity on addition of an electron. , 1986, Physical review letters.
[44] K. Jordan,et al. Electron transmission study of the temporary negative ion states of selected benzenoid and conjugated aromatic hydrocarbons , 1987 .
[45] Parr,et al. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. , 1988, Physical review. B, Condensed matter.
[46] Martin Head-Gordon,et al. A method for two-electron Gaussian integral and integral derivative evaluation using recurrence relations , 1988 .
[47] A. Becke,et al. Density-functional exchange-energy approximation with correct asymptotic behavior. , 1988, Physical review. A, General physics.
[48] A. Becke. A multicenter numerical integration scheme for polyatomic molecules , 1988 .
[49] M. Head‐Gordon,et al. A fifth-order perturbation comparison of electron correlation theories , 1989 .
[50] T. H. Dunning. Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen , 1989 .
[51] B. Delley. An all‐electron numerical method for solving the local density functional for polyatomic molecules , 1990 .
[52] Krishnan Raghavachari,et al. Gaussian-2 theory for molecular energies of first- and second-row compounds , 1991 .
[53] B. Simard,et al. The bond length of silver dimer , 1991 .
[54] Werner Kutzelnigg,et al. Rates of convergence of the partial‐wave expansions of atomic correlation energies , 1992 .
[55] Krieger,et al. Construction and application of an accurate local spin-polarized Kohn-Sham potential with integer discontinuity: Exchange-only theory. , 1992, Physical review. A, Atomic, molecular, and optical physics.
[56] Martin W. Feyereisen,et al. Use of approximate integrals in ab initio theory. An application in MP2 energy calculations , 1993 .
[57] A. Becke. Density-functional thermochemistry. III. The role of exact exchange , 1993 .
[58] W. Demtröder,et al. High‐resolution isotope selective laser spectroscopy of Ag2 molecules , 1993 .
[59] J. Almlöf,et al. Integral approximations for LCAO-SCF calculations , 1993 .
[60] E. W. Schlag,et al. Magnetic ZEKE experiments with mass analysis , 1993 .
[61] Evert Jan Baerends,et al. Relativistic total energy using regular approximations , 1994 .
[62] Peter Pulay,et al. CAN (SEMI) LOCAL DENSITY FUNCTIONAL THEORY ACCOUNT FOR THE LONDON DISPERSION FORCES , 1994 .
[63] Gunnarsson,et al. Product-basis method for calculating dielectric matrices. , 1994, Physical review. B, Condensed matter.
[64] Igor A. Abrikosov,et al. Calculated Phase Diagram for the γ ⇌ α Transition in Ce , 1995 .
[65] R. Needs,et al. Space-time method for ab initio calculations of self-energies and dielectric response functions of solids. , 1995, Physical review letters.
[66] Andreoni,et al. Ab initio calculations of the quasiparticle and absorption spectra of clusters: The sodium tetramer. , 1995, Physical review letters.
[67] K. Burke,et al. Rationale for mixing exact exchange with density functional approximations , 1996 .
[68] Burke,et al. Generalized Gradient Approximation Made Simple. , 1996, Physical review letters.
[69] Angela K. Wilson,et al. Gaussian basis sets for use in correlated molecular calculations. VI. Sextuple zeta correlation consistent basis sets for boron through neon , 1996 .
[70] Vogl,et al. Generalized Kohn-Sham schemes and the band-gap problem. , 1996, Physical review. B, Condensed matter.
[71] Ross D. Adamson,et al. A tensor approach to two-electron matrix elements , 1997 .
[72] Holger Patzelt,et al. RI-MP2: optimized auxiliary basis sets and demonstration of efficiency , 1998 .
[73] Krishnan Raghavachari,et al. Assessment of Gaussian-2 and density functional theories for the computation of ionization potentials and electron affinities , 1998 .
[74] Steven G. Louie,et al. Excitonic Effects and the Optical Absorption Spectrum of Hydrogenated Si Clusters , 1998 .
[75] K. Peterson,et al. An examination of intrinsic errors in electronic structure methods using the Environmental Molecular Sciences Laboratory computational results database and the Gaussian-2 set , 1998 .
[76] Volume-collapse transitions in the rare earth metals , 1998, cond-mat/9805064.
[77] Trygve Helgaker,et al. Basis-set convergence in correlated calculations on Ne, N2, and H2O , 1998 .
[78] R. Needs,et al. Dynamic image potential at an Al(111) surface , 1997, cond-mat/9711245.
[79] Jun Wang,et al. SUCCESSFUL TEST OF A SEAMLESS VAN DER WAALS DENSITY FUNCTIONAL , 1999 .
[80] Trygve Helgaker,et al. Basis-set convergence of the energy in molecular Hartree–Fock calculations , 1999 .
[81] K. Peterson,et al. Re-examination of atomization energies for the Gaussian-2 set of molecules , 1999 .
[82] Helmut Eschrig,et al. FULL-POTENTIAL NONORTHOGONAL LOCAL-ORBITAL MINIMUM-BASIS BAND-STRUCTURE SCHEME , 1999 .
[83] W. Aulbur,et al. Quasiparticle calculations in solids , 2000 .
[84] Frank R. Wagner,et al. The CO/Pt(111) puzzle , 2000 .
[85] L. Reining,et al. First-principles calculations of electronic excitations in clusters , 2000 .
[86] A. Hamilton. Uncorrelated modes of the non-linear power spectrum , 1999, astro-ph/9905191.
[87] S. Louie,et al. Ab initio GW quasiparticle energies of small sodium clusters by an all-electron mixed-basis approach , 2001 .
[88] John P. Perdew,et al. Jacob’s ladder of density functional approximations for the exchange-correlation energy , 2001 .
[89] Filipp Furche,et al. Molecular tests of the random phase approximation to the exchange-correlation energy functional , 2001 .
[90] R. Needs,et al. Quantum Monte Carlo simulations of solids , 2001 .
[91] F. Bechstedt,et al. Many-body effects on one-electron energies and wave functions in low-dimensional systems , 2001 .
[92] G. Kotliar,et al. Correlated electrons in δ-plutonium within a dynamical mean-field picture , 2001, Nature.
[93] Density functional theory and its application to materials : Antwerp, Belgium 8-10 June 2000 , 2001 .
[94] D. Sánchez-Portal,et al. The SIESTA method for ab initio order-N materials simulation , 2001, cond-mat/0111138.
[95] Florian Weigend,et al. A fully direct RI-HF algorithm: Implementation, optimised auxiliary basis sets, demonstration of accuracy and efficiency , 2002 .
[96] L. Reining,et al. Electronic excitations: density-functional versus many-body Green's-function approaches , 2002 .
[97] Qin Wu,et al. Empirical correction to density functional theory for van der Waals interactions , 2002 .
[98] Xavier Gonze,et al. Accurate density functionals: Approaches using the adiabatic-connection fluctuation-dissipation theorem , 2002 .
[99] J. D. Talman. Optimization of numerical orbitals in molecular MO‐LCAO calculations , 2003 .
[100] M. Rohlfing,et al. Image states and excitons at insulator surfaces with negative electron affinity. , 2003, Physical review letters.
[101] Frederick R. Manby,et al. Fast linear scaling second-order Møller-Plesset perturbation theory (MP2) using local and density fitting approximations , 2003 .
[102] Xavier Gonze,et al. Exchange-correlation potentials in the adiabatic connection fluctuation-dissipation framework , 2003 .
[103] G. Scuseria,et al. Hybrid functionals based on a screened Coulomb potential , 2003 .
[104] G. Scuseria,et al. Climbing the density functional ladder: nonempirical meta-generalized gradient approximation designed for molecules and solids. , 2003, Physical review letters.
[105] James D. Talman. Numerical methods for multicenter integrals for numerically defined basis functions applied in molecular calculations , 2003 .
[106] F. Nogueira,et al. A primer in density functional theory , 2003 .
[107] Image resonance in the many-body density of states at a metal surface , 2003, cond-mat/0305678.
[108] E. Engel. for the Exchange-Correlation Energy: A Third Generation of Density Functionals , 2003 .
[109] Patrick Rinke,et al. Image states in metal clusters , 2004, cond-mat/0412138.
[110] M. Dion,et al. van der Waals density functional for general geometries. , 2004, Physical review letters.
[111] S. Louie,et al. Quasiparticle energies, excitonic effects and optical absorption spectra of small-diameter single-walled carbon nanotubes , 2004 .
[112] R. Leeuwen,et al. Variational energy functionals of the Green function tested on molecules , 2005 .
[113] Friedhelm Bechstedt,et al. Molecular electronic excitations calculated from a solid-state approach: Methodology and numerics , 2005 .
[114] M. Dion,et al. Erratum: Van der Waals Density Functional for General Geometries [Phys. Rev. Lett. 92, 246401 (2004)] , 2005 .
[115] T. Van Voorhis,et al. Fluctuation-dissipation theorem density-functional theory. , 2005, The Journal of chemical physics.
[116] F. Weigend,et al. Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy. , 2005, Physical chemistry chemical physics : PCCP.
[117] Cristina Puzzarini,et al. Systematically convergent basis sets for transition metals. II. Pseudopotential-based correlation consistent basis sets for the group 11 (Cu, Ag, Au) and 12 (Zn, Cd, Hg) elements , 2005 .
[118] Matthias Scheffler,et al. Combining GW calculations with exact-exchange density-functional theory: an analysis of valence-band photoemission for compound semiconductors , 2005, cond-mat/0502404.
[119] Guntram Rauhut,et al. Energy-consistent pseudopotentials for group 11 and 12 atoms: adjustment to multi-configuration Dirac–Hartree–Fock data , 2005 .
[120] D. Truhlar,et al. A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions. , 2006, The Journal of chemical physics.
[121] Donald G Truhlar,et al. Density functional for spectroscopy: no long-range self-interaction error, good performance for Rydberg and charge-transfer states, and better performance on average than B3LYP for ground states. , 2006, The journal of physical chemistry. A.
[122] E. Gross,et al. Exact coulomb cutoff technique for supercell calculations , 2006, cond-mat/0601031.
[123] Angel Rubio,et al. First-principles description of correlation effects in layered materials. , 2006, Physical review letters.
[124] Robert van Leeuwen,et al. Variational energy functionals of the Green function and of the density tested on molecules , 2006 .
[125] Joseph E. Subotnik,et al. Linear scaling density fitting. , 2006, The Journal of chemical physics.
[126] Robert van Leeuwen,et al. Fully self-consistent GW calculations for atoms and molecules , 2006, cond-mat/0610330.
[127] S. Grimme. Semiempirical hybrid density functional with perturbative second-order correlation. , 2006, The Journal of chemical physics.
[128] M. L. Tiago,et al. Optical excitations in organic molecules, clusters, and defects studied by first-principles Green's function methods , 2006, cond-mat/0605248.
[129] Takao Kotani,et al. Quasiparticle self-consistent GW theory. , 2006, Physical review letters.
[130] Stefan Grimme,et al. Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction , 2006, J. Comput. Chem..
[131] Jirí Cerný,et al. Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs. , 2006, Physical chemistry chemical physics : PCCP.
[132] S. Ismail-Beigi. Truncation of periodic image interactions for confined systems , 2006, cond-mat/0603448.
[133] G. Kresse,et al. Accurate quasiparticle spectra from self-consistent GW calculations with vertex corrections. , 2007, Physical review letters.
[134] E. Engel,et al. Random-phase-approximation-based correlation energy functionals: benchmark results for atoms. , 2007, The Journal of chemical physics.
[135] Jun Li,et al. Basis Set Exchange: A Community Database for Computational Sciences , 2007, J. Chem. Inf. Model..
[136] W. Hübner,et al. Configuration interaction approach for the computation of the electronic self-energy , 2007 .
[137] Correlation potential in density functional theory at the GWA level: Spherical atoms , 2007, cond-mat/0703819.
[138] Matthias Scheffler,et al. Dielectric anisotropy in the GW space-time method , 2007, Comput. Phys. Commun..
[139] Yihan Shao,et al. Fast evaluation of scaled opposite spin second‐order Møller–Plesset correlation energies using auxiliary basis expansions and exploiting sparsity , 2007, J. Comput. Chem..
[140] M. Scheffler,et al. Exciting prospects for solids: Exact‐exchange based functionals meet quasiparticle energy calculations , 2007 .
[141] Lucia Reining,et al. Understanding correlations in vanadium dioxide from first principles. , 2007, Physical review letters.
[142] R. Bartlett,et al. Coupled-cluster theory in quantum chemistry , 2007 .
[143] J. D. Talman. Multipole expansions for numerical orbital products , 2007 .
[144] Angel Rubio,et al. Advanced correlation functionals: application to bulk materials and localized systems. , 2007, The journal of physical chemistry. A.
[145] M. Scheffler,et al. Influence of the core-valence interaction and of the pseudopotential approximation on the electron self-energy in semiconductors. , 2008, Physical review letters.
[146] X. Gonze,et al. Accurate GW self-energies in a plane-wave basis using only a few empty states: Towards large systems , 2008 .
[147] Martin Head-Gordon,et al. Hartree-Fock exchange computed using the atomic resolution of the identity approximation. , 2008, The Journal of chemical physics.
[148] Thomas M Henderson,et al. The ground state correlation energy of the random phase approximation from a ring coupled cluster doubles approach. , 2008, The Journal of chemical physics.
[149] D. Foerster. Elimination, in electronic structure calculations, of redundant orbital products. , 2008, The Journal of chemical physics.
[150] M. Scheffler,et al. Screening in two dimensions: GW calculations for surfaces and thin films using the repeated-slab approach , 2008, 0801.1714.
[151] Georg Kresse,et al. Cohesive energy curves for noble gas solids calculated by adiabatic connection fluctuation-dissipation theory , 2008 .
[152] F. Furche. Developing the random phase approximation into a practical post-Kohn-Sham correlation model. , 2008, The Journal of chemical physics.
[153] P R C Kent,et al. Neutral and charged excitations in carbon fullerenes from first-principles many-body theories. , 2008, The Journal of chemical physics.
[154] L. Kronik,et al. Orbital-dependent density functionals: Theory and applications , 2008 .
[155] Thomas Bredow,et al. Binding energy of adsorbates on a noble-metal surface: exchange and correlation effects. , 2008, Physical review letters.
[156] D. Truhlar,et al. The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals , 2008 .
[157] Andreas Savin,et al. Adiabatic-connection fluctuation-dissipation density-functional theory based on range separation. , 2008, Physical review letters.
[158] A. Tkatchenko,et al. Accurate molecular van der Waals interactions from ground-state electron density and free-atom reference data. , 2009, Physical review letters.
[159] Taisuke Ozaki,et al. Numerical evaluation of electron repulsion integrals for pseudoatomic orbitals and their derivatives. , 2009, The Journal of chemical physics.
[160] Adrienn Ruzsinszky,et al. Workhorse semilocal density functional for condensed matter physics and quantum chemistry. , 2009, Physical review letters.
[161] Isaiah Shavitt,et al. Many-Body Methods in Chemistry and Physics: MBPT and Coupled-Cluster Theory , 2009 .
[162] C. Hogan,et al. Ab initio electronic and optical spectra of free-base porphyrins: The role of electronic correlation. , 2009, The Journal of chemical physics.
[163] Roland Lindh,et al. Atomic Cholesky decompositions: a route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency. , 2009, The Journal of chemical physics.
[164] Thomas M Henderson,et al. Long-range-corrected hybrids including random phase approximation correlation. , 2009, The Journal of chemical physics.
[165] Georg Kresse,et al. Accurate bulk properties from approximate many-body techniques. , 2009, Physical review letters.
[166] Andrew P. Horsfield,et al. Plato: A localised orbital based density functional theory code , 2009, Comput. Phys. Commun..
[167] J. D. Talman. NumSBT: A subroutine for calculating spherical Bessel transforms numerically , 2009, Comput. Phys. Commun..
[168] Stefan Blügel,et al. Efficient calculation of the Coulomb matrix and its expansion around k=0 within the FLAPW method , 2008, Comput. Phys. Commun..
[169] M. Scheffler,et al. Localized and itinerant states in lanthanide oxides united by GW @ LDA+U. , 2009, Physical review letters.
[170] F. Neese,et al. Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange , 2009 .
[171] Georg Kresse,et al. Making the random phase approximation to electronic correlation accurate. , 2009, The Journal of chemical physics.
[172] Stefano Baroni,et al. Optimal representation of the polarization propagator for large-scale GW calculations , 2009 .
[173] Yan Li,et al. Ab initio calculation of van der Waals bonded molecular crystals. , 2009, Physical review letters.
[174] Troy Van Voorhis,et al. Nonlocal van der Waals density functional made simple. , 2009, Physical review letters.
[175] Matthias Scheffler,et al. Efficient O(N) integration for all-electron electronic structure calculation using numeric basis functions , 2009, J. Comput. Phys..
[176] Dietrich Foerster,et al. On the Kohn-Sham density response in a localized basis set. , 2009, The Journal of chemical physics.
[177] Matthias Scheffler,et al. Exploring the random phase approximation: Application to CO adsorbed on Cu(111) , 2009 .
[178] Matthias Scheffler,et al. Ab initio molecular simulations with numeric atom-centered orbitals , 2009, Comput. Phys. Commun..
[179] S. Louie,et al. Quasiparticle band gap of ZnO: high accuracy from the conventional G⁰W⁰ approach. , 2010, Physical review letters.
[180] R. Needs,et al. Continuum variational and diffusion quantum Monte Carlo calculations , 2010, Journal of physics. Condensed matter : an Institute of Physics journal.
[181] Claudia Ambrosch-Draxl,et al. Van der Waals Interactions Between Organic Adsorbates and at Organic/Inorganic Interfaces , 2010 .
[182] Andreas Savin,et al. Range-separated density-functional theory with random phase approximation applied to noncovalent intermolecular interactions. , 2014, The Journal of chemical physics.
[183] Lixin He,et al. Systematically improvable optimized atomic basis sets for ab initio calculations , 2010, Journal of physics. Condensed matter : an Institute of Physics journal.
[184] M. Hellgren,et al. Correlation energy functional and potential from time-dependent exact-exchange theory. , 2009, The Journal of chemical physics.
[185] S. Ismail‐Beigi. Correlation energy functional within the GW -RPA: Exact forms, approximate forms, and challenges , 2010, 1002.2589.
[186] G. M. Stocks,et al. Electronic structure and ionicity of actinide oxides from first principles , 2009, 0908.1806.
[187] Ab initio calculations of electronic excitations: Collapsing spectral sums , 2010 .
[188] Georg Kresse,et al. Hybrid functionals including random phase approximation correlation and second-order screened exchange. , 2010, The Journal of chemical physics.
[189] Zhenyu Li,et al. Implementation of exact exchange with numerical atomic orbitals. , 2010, The journal of physical chemistry. A.
[190] B. Delley. Time dependent density functional theory with DMol3 , 2010, Journal of physics. Condensed matter : an Institute of Physics journal.
[191] Edward G Hohenstein,et al. Basis set consistent revision of the S22 test set of noncovalent interaction energies. , 2010, The Journal of chemical physics.
[192] S. Baroni,et al. GW quasiparticle spectra from occupied states only , 2009, 0910.0791.
[193] Tjerk P. Straatsma,et al. NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations , 2010, Comput. Phys. Commun..
[194] Julian Yarkony,et al. Fast computation of molecular random phase approximation correlation energies using resolution of the identity and imaginary frequency integration. , 2010, The Journal of chemical physics.
[195] F Mittendorfer,et al. Accurate surface and adsorption energies from many-body perturbation theory. , 2010, Nature materials.
[196] Christoph Friedrich,et al. Hybrid functionals within the all-electron FLAPW method: Implementation and applications of PBE0 , 2010, 1003.0524.
[197] K. Jacobsen,et al. Fully self-consistent GW calculations for molecules , 2010, 1001.1274.
[198] Alexandre Tkatchenko,et al. Unraveling the stability of polypeptide helices: critical role of van der Waals interactions. , 2011, Physical review letters.
[199] Alexandre Tkatchenko,et al. Beyond the random-phase approximation for the electron correlation energy: the importance of single excitations. , 2010, Physical review letters.
[200] M. Scheffler,et al. Ab initio study of alanine-based polypeptide secondary-structure motifs in the gas phase , 2011 .
[201] Claudio Attaccalite,et al. First-principles GW calculations for fullerenes, porphyrins, phtalocyanine, and other molecules of interest for organic photovoltaic applications , 2010, 1011.3933.
[202] J. Perdew,et al. Erratum: Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry [Phys. Rev. Lett. 103 , 026403 (2009)] , 2011 .
[203] J. Chelikowsky,et al. Electronic structure of copper phthalocyanine from G0W0 calculations , 2011 .
[204] S. Louie,et al. Simple approximate physical orbitals for GW quasiparticle calculations. , 2011, Physical review letters.
[205] S. Blugel,et al. Band convergence and linearization error correction of all-electron GW calculations: The extreme case of zinc oxide , 2011, 1102.3255.
[206] K. Jordan,et al. Evaluation of theoretical approaches for describing the interaction of water with linear acenes. , 2011, The journal of physical chemistry. A.
[207] D. Sánchez-Portal,et al. An O(N3) implementation of Hedin's GW approximation for molecules. , 2011, The Journal of chemical physics.
[208] A. Tkatchenko,et al. Electronic structure of dye-sensitized TiO 2 clusters from many-body perturbation theory , 2011 .
[209] San-Huang Ke,et al. All-electron GW methods implemented in molecular orbital space: Ionization energy and electron affinity of conjugated molecules , 2010, 1012.1084.
[210] H. Eshuis,et al. A parameter-free density functional that works for noncovalent interactions , 2011 .
[211] G. Rignanese,et al. Electronic properties of interfaces and defects from many‐body perturbation theory: Recent developments and applications , 2011 .
[212] K. Berland,et al. Benchmarking van der Waals density functionals with experimental data: potential-energy curves for H2 molecules on Cu(111), (100) and (110) surfaces , 2012, Journal of physics. Condensed matter : an Institute of Physics journal.
[213] H. Eshuis,et al. Electron correlation methods based on the random phase approximation , 2012, Theoretical Chemistry Accounts.
[214] Georg Kresse,et al. Assessment of correlation energies based on the random-phase approximation , 2011, 1111.0173.
[215] D. Bowler,et al. O(N) methods in electronic structure calculations. , 2011, Reports on progress in physics. Physical Society.
[216] Xavier Andrade,et al. Time-dependent density-functional theory in massively parallel computer architectures: the octopus project , 2012, Journal of physics. Condensed matter : an Institute of Physics journal.