SCIENTIA SINICA Chimica, Volume 45 , Issue 12 : 1316-1324(2015) https://doi.org/10.1360/N032015-00149

Comparative study on the methodologies for calculating the excited state in DMRG

More info
  • AcceptedAug 26, 2015
  • PublishedDec 14, 2015



[1] a) Shuai ZG, Liu WJ, Liang WZ, Shi Q, Chen H. Theoretical study of the low-lying electronic excited states for molecular aggregates. Sci China Chem, 2013, 56: 1258-1262; b) Shuai ZG, Xu W, Peng Q, Geng H. From electronic excited state theory to the property predictions of organic optoelectronic materials. Sci China Chem, 2013, 56: 1277-1284. Google Scholar

[2] González L, Escudero D, Serrano-Andrés L. Progress and challenges in the calculation of electronic excited states. ChemPhysChem, 2012, 13: 28-51. Google Scholar

[3] Head-Gordon M, Rico RJ, Oumi M, Lee TJ. A doubles correction to electronic excited states from configuration interaction in the space of single substitutions. Chem Phys Lett, 1994, 219: 21-29. Google Scholar

[4] Yang KR, Jalan A, Green WH, Truhlar DG. Which ab initio wave function methods are adequate for quantitative calculations of the energies of biradicals? The performance of coupled-cluster and multi-reference methods along a single-bond dissociation coordinate. J Chem Theory Comput, 2012, 9: 418-431. Google Scholar

[5] Stanton JF, Bartlett RJ. The equation of motion coupled-cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties. J Chem Phys, 1993, 98: 7029-7039. Google Scholar

[6] Nakatsuji H. Cluster expansion of the wavefunction. Electron correlations in ground and excited states by SAC (symmetry-adapted-cluster) and SAC CI theories. Chem Phys Lett, 1979, 67: 329-333. Google Scholar

[7] Roos BO, Taylor PR, Si PE. A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach. Chem Phys, 1980, 48: 157-173. Google Scholar

[8] Andersson K, Malmqvist PA, Roos BO, Sadlej AJ, Wolinski K. Second-order perturbation theory with a CASSCF reference function. J Phys Chem, 1990, 94: 5483-5488. Google Scholar

[9] Malmqvist PA, Rendell A, Roos BO. The restricted active space self-consistent-field method, implemented with a split graph unitary group approach. J Phys Chem, 1990, 94: 5477-5482. Google Scholar

[10] Malmqvist PÅ, Pierloot K, Shahi ARM, Cramer CJ, Gagliardi L. The restricted active space followed by second-order perturbation theory method: theory and application to the study of CuO2 and Cu2O2 systems. J Chem Phys, 2008, 128: 204109. Google Scholar

[11] Oddershede J. Propagator methods. In: Lawley KP, Ed. Ab Initio Methods in Quantum Chemistry. New York: Wiley, 2007. Google Scholar

[12] Casida ME. Time-dependent density-functional theory for molecules and molecular solids. Theochem, 2009, 914: 3-18. Google Scholar

[13] Peach MJ, Benfield P, Helgaker T, Tozer DJ. Excitation energies in density functional theory: an evaluation and a diagnostic test. J Chem Phys, 2008, 128: 044118. Google Scholar

[14] Yanai T, Tew DP, Handy NC. A new hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP). Chem Phys Lett, 2004, 393: 51-57. Google Scholar

[15] Peverati R, Truhlar DG. M11-L: a local density functional that provides improved accuracy for electronic structure calculations in chemistry and physics. J Phys Chem Lett, 2011, 3: 117-124. Google Scholar

[16] Schollwöck U. The density-matrix renormalization group. Rev Mod Phys, 2005, 77: 259. Google Scholar

[17] Schollwöck U. The density-matrix renormalization group in the age of matrix product states. Ann Phys, 2011, 326: 96-192. Google Scholar

[18] Wilson KG. The renormalization group: critical phenomena and the Kondo problem. Rev Mod Phys, 1975, 47: 773. Google Scholar

[19] White SR. Density matrix formulation for quantum renormalization groups. Phys Rev Lett, 1992, 69: 2863. Google Scholar

[20] Shuai Z, Brédas JL, Pati SK, Ramasesha S. Quantum confinement effects on the ordering of the lowest-lying excited states in conjugated polymers. Proc SPIE Int Soc Opt Eng, 1997, 3145: 293-302. Google Scholar

[21] Yaron D, Moore EE, Shuai Z, Brédas JL. Comparison of density matrix renormalization group calculations with electron-hole models of exciton binding in conjugated polymers. J Chem Phys, 1998, 108: 7451-7458. Google Scholar

[22] Shuai Z, Pati SK, Bredas JL, Ramasesha S. DMRG studies of the IB exciton binding energy and 1B/2A crossover in an extended Hubbard-Peierls model. Synth Met, 1997, 85: 1011-1014. Google Scholar

[23] Shuai Z, Brédas JL, Saxena A, Bishop AR. Linear and nonlinear optical response of polyenes: a density matrix renormalization group study. J Chem Phys, 1998, 109: 2549-2555. Google Scholar

[24] Ramasesha S, Pati SK, Krishnamurthy HR, Shuai Z, Brédas JL. Low-lying electronic excitations and nonlinear optic properties of polymers via symmetrized Density Matrix Renormalization Group Method. Synth Met, 1997, 85: 1019-1022. Google Scholar

[25] Sleijpen GLG, van der Vorst HA. A Jacobi-Davidson iteration method for linear eigenvalue problems. SIAM J Matrix Anal Appl, 1996, 17: 401-425. Google Scholar

[26] Dorando JJ, Hachmann J, Chan GKL. Targeted excited state algorithms. J Chem Phys, 2007, 127: 084109. Google Scholar

[27] Hu W, Chan GKL. Excited state geometry optimization with the density matrix renormalization group as applied to polyenes. J Chem Theory Comput, 2015, 11: 3000-3009. Google Scholar

[28] Davidson ER. Super-matrix methods. Comput Phys Commun, 1989, 53: 49-60. Google Scholar

[29] Pariser R, Parr RG. A semi-empirical theory of the electronic spectra and electronic structure of complex unsaturated molecules. I. J Chem Phys, 1953, 21: 466-471. Google Scholar

[30] Pople JA. Electron interaction in unsaturated hydrocarbons. Trans Faraday Soc, 1953, 49: 1375-1385. Google Scholar

[31] Ohno K. Some remarks on the Pariser-Parr-Pople method. Theor Chim Acta, 1964, 2: 219-227. Google Scholar

[32] Ramasesha S, Pati SK, Krishnamurthy HR, Shuai Z, Bredas JL. Symmetrized density-matrix renormalization-group method for excited states of Hubbard models. Phys Rev B, 1996, 54: 7598-7601. Google Scholar