Adaptively Compressed Exchange Operator.
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[1] N. Marzari,et al. Maximally localized generalized Wannier functions for composite energy bands , 1997, cond-mat/9707145.
[2] B. Alder,et al. THE GROUND STATE OF THE ELECTRON GAS BY A STOCHASTIC METHOD , 2010 .
[3] E Weinan,et al. Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework I: Total energy calculation , 2011, J. Comput. Phys..
[4] W. Kohn,et al. Nearsightedness of electronic matter. , 2005, Proceedings of the National Academy of Sciences of the United States of America.
[5] S. Goedecker,et al. Relativistic separable dual-space Gaussian pseudopotentials from H to Rn , 1998, cond-mat/9803286.
[6] A. Becke,et al. Density-functional exchange-energy approximation with correct asymptotic behavior. , 1988, Physical review. A, General physics.
[7] Burke,et al. Generalized Gradient Approximation Made Simple. , 1996, Physical review letters.
[8] K. Burke,et al. Rationale for mixing exact exchange with density functional approximations , 1996 .
[9] S. F. Boys,et al. Canonical Configurational Interaction Procedure , 1960 .
[10] Donald G. M. Anderson. Iterative Procedures for Nonlinear Integral Equations , 1965, JACM.
[11] Alessandro Curioni,et al. Dual-level parallelism for ab initio molecular dynamics: Reaching teraflop performance with the CPMD code , 2005, Parallel Comput..
[12] Kohn,et al. Density functional and density matrix method scaling linearly with the number of atoms. , 1996, Physical review letters.
[13] S. Osher,et al. Compressed modes for variational problems in mathematics and physics , 2013, Proceedings of the National Academy of Sciences.
[14] A. Zunger,et al. Self-interaction correction to density-functional approximations for many-electron systems , 1981 .
[15] Wei Chen,et al. X-ray absorption signatures of the molecular environment in water and ice. , 2009, Physical review letters.
[16] P A Sterne,et al. Real-space formulation of the electrostatic potential and total energy of solids , 2005 .
[17] A. Becke. Density-functional thermochemistry. III. The role of exact exchange , 1993 .
[18] François Gygi,et al. Efficient Computation of Hartree-Fock Exchange Using Recursive Subspace Bisection. , 2013, Journal of chemical theory and computation.
[19] Annabella Selloni,et al. Order-N implementation of exact exchange in extended insulating systems , 2008, 0812.1322.
[20] Lexing Ying,et al. Compressed Representation of Kohn-Sham Orbitals via Selected Columns of the Density Matrix. , 2014, Journal of chemical theory and computation.
[21] Florian Weigend,et al. A fully direct RI-HF algorithm: Implementation, optimised auxiliary basis sets, demonstration of accuracy and efficiency , 2002 .
[22] Miguel A. L. Marques,et al. Libxc: A library of exchange and correlation functionals for density functional theory , 2012, Comput. Phys. Commun..
[23] Lexing Ying,et al. Compression of the electron repulsion integral tensor in tensor hypercontraction format with cubic scaling cost , 2014, J. Comput. Phys..
[24] Reinhold Schneider,et al. QTT Representation of the Hartree and Exchange Operators in Electronic Structure Calculations , 2011, Comput. Methods Appl. Math..
[25] P. Pulay. Convergence acceleration of iterative sequences. the case of scf iteration , 1980 .
[26] Parr,et al. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. , 1988, Physical review. B, Condensed matter.
[27] Stefano de Gironcoli,et al. QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials , 2009, Journal of physics. Condensed matter : an Institute of Physics journal.
[28] Paul R. Horn,et al. Fast, accurate evaluation of exact exchange: The occ-RI-K algorithm. , 2015, The Journal of chemical physics.
[29] Chao Yang,et al. DGDFT: A massively parallel method for large scale density functional theory calculations. , 2015, The Journal of chemical physics.
[30] François Gygi,et al. Compact representations of Kohn-Sham invariant subspaces. , 2007, Physical review letters.
[31] E. Davidson. The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices , 1975 .
[32] Andrew V. Knyazev,et al. Toward the Optimal Preconditioned Eigensolver: Locally Optimal Block Preconditioned Conjugate Gradient Method , 2001, SIAM J. Sci. Comput..
[33] Tiejun Li,et al. Localized bases of eigensubspaces and operator compression , 2010, Proceedings of the National Academy of Sciences.
[34] P. Hohenberg,et al. Inhomogeneous Electron Gas , 1964 .
[35] François Gygi,et al. Performance and accuracy of recursive subspace bisection for hybrid DFT calculations in inhomogeneous systems. , 2015, Journal of chemical theory and computation.
[36] S. Goedecker. Linear scaling electronic structure methods , 1999 .
[37] N. Marzari,et al. Maximally-localized Wannier Functions: Theory and Applications , 2011, 1112.5411.
[38] Roberto Car,et al. The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water. , 2014, The Journal of chemical physics.
[39] W. Kohn,et al. Self-Consistent Equations Including Exchange and Correlation Effects , 1965 .
[40] G. Scuseria,et al. Hybrid functionals based on a screened Coulomb potential , 2003 .
[41] D. Bowler,et al. O(N) methods in electronic structure calculations. , 2011, Reports on progress in physics. Physical Society.
[42] Gustavo E. Scuseria,et al. Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)] , 2006 .
[43] 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 .
[44] Christian Ochsenfeld,et al. Linear and sublinear scaling formation of Hartree-Fock-type exchange matrices , 1998 .
[45] G. Scuseria,et al. Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes , 2003 .