Department of Chemistry Tsinghua University Beijing 100084 China
Corresponding author (firstname.lastname@example.org)
Electronic excited state calculation consists of an important issue in theoretical and computational chemistry. Under the Pariser-Parr-Pople (PPP) model and taking polyacenes and polyenes as examples, we compared the accuracy and efficiency of the state specific method and the state average method for the excited state calculation in the density matrix renormalization group formalism. We found that the state specific method can correctly trace the low-lying excited states and can provide more accurate eigen energies than the state average method. Nevertheless, for higher-lying excited states, the state specific method could converge to wrong eigenstates, which should be highly cautioned.
a) Shuai ZG, Liu WJ, Liang WZ, Shi Q, Chen H. Theoretical study of the low-lying electronic excited states for molecular aggregates.
González L, Escudero D, Serrano-Andrés L. Progress and challenges in the calculation of electronic excited states.
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.
Yang KR, Jalan A, Green WH, Truhlar DG. Which
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.
Nakatsuji H. Cluster expansion of the wavefunction. Electron correlations in ground and excited states by SAC (symmetry-adapted-cluster) and SAC CI theories.
Roos BO, Taylor PR, Si PE. A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach.
Andersson K, Malmqvist PA, Roos BO, Sadlej AJ, Wolinski K. Second-order perturbation theory with a CASSCF reference function.
Malmqvist PA, Rendell A, Roos BO. The restricted active space self-consistent-field method, implemented with a split graph unitary group approach.
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.
Oddershede J. Propagator methods. In: Lawley KP, Ed.
Casida ME. Time-dependent density-functional theory for molecules and molecular solids.
Peach MJ, Benfield P, Helgaker T, Tozer DJ. Excitation energies in density functional theory: an evaluation and a diagnostic test.
Yanai T, Tew DP, Handy NC. A new hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP).
Peverati R, Truhlar DG. M11-L: a local density functional that provides improved accuracy for electronic structure calculations in chemistry and physics.
Schollwöck U. The density-matrix renormalization group.
Schollwöck U. The density-matrix renormalization group in the age of matrix product states.
Wilson KG. The renormalization group: critical phenomena and the Kondo problem
White SR. Density matrix formulation for quantum renormalization groups.
Shuai Z, Brédas JL, Pati SK, Ramasesha S. Quantum confinement effects on the ordering of the lowest-lying excited states in conjugated polymers.
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.
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.
Shuai Z, Brédas JL, Saxena A, Bishop AR. Linear and nonlinear optical response of polyenes: a density matrix renormalization group study.
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.
Sleijpen GLG, van der Vorst HA. A Jacobi-Davidson iteration method for linear eigenvalue problems.
Dorando JJ, Hachmann J, Chan GKL. Targeted excited state algorithms.
Hu W, Chan GKL. Excited state geometry optimization with the density matrix renormalization group as applied to polyenes.
Davidson ER. Super-matrix methods.
Pariser R, Parr RG. A semi-empirical theory of the electronic spectra and electronic structure of complex unsaturated molecules. I.
Pople JA. Electron interaction in unsaturated hydrocarbons.
Ohno K. Some remarks on the Pariser-Parr-Pople method.
Ramasesha S, Pati SK, Krishnamurthy HR, Shuai Z, Bredas JL. Symmetrized density-matrix renormalization-group method for excited states of Hubbard models.
Copyright 2020 Science China Press Co., Ltd. 《中国科学》杂志社有限责任公司 版权所有