Density-matrix renormalization-group calculations of excited states of linear polyenes
نویسندگان
چکیده
منابع مشابه
Comment on “ Density - matrix renormalization - group method for excited states ”
In a recent paper (Phys. Rev. B 59, 9699 (1999)), Chandross and Hicks claim to present a new density matrix renormalisation group (DMRG) method for dealing with excited states of quantum lattice models. The proposed improvement to the DMRG—the inclusion of excited state wave functions in addition to the ground state in the density matrix when calculating excitations— is in fact standard pratice...
متن کاملExcited-State Geometry Optimization with the Density Matrix Renormalization Group, as Applied to Polyenes.
We describe and extend the formalism of state-specific analytic density matrix renormalization group (DMRG) energy gradients, first used by Liu et al. [J. Chem. Theor. Comput. 2013, 9, 4462]. We introduce a DMRG wave function maximum overlap following technique to facilitate state-specific DMRG excited-state optimization. Using DMRG configuration interaction (DMRG-CI) gradients, we relax the lo...
متن کاملLinear response theory for the density matrix renormalization group: efficient algorithms for strongly correlated excited states.
Linear response theory for the density matrix renormalization group (DMRG-LRT) was first presented in terms of the DMRG renormalization projectors [J. J. Dorando, J. Hachmann, and G. K.-L. Chan, J. Chem. Phys. 130, 184111 (2009)]. Later, with an understanding of the manifold structure of the matrix product state (MPS) ansatz, which lies at the basis of the DMRG algorithm, a way was found to con...
متن کاملfilling: Density-matrix renormalization group calculations
In this paper, the density-matrix renormalization group method is employed to investigate the fractional quantum Hall effect at filling fractions ν = 1/3 and 5/2. We first present benchmark results at both filling fractions for large system sizes to show the accuracy as well as the capability of the numerical algorithm. Furthermore, we show that by keeping a large number of basis states, one ca...
متن کاملEnergies of low-lying excited states of linear polyenes.
Room temperature absorption and emission spectra of the all-trans isomers of decatetraene, dodecapentaene, tetradecahexaene, and hexadecaheptaene have been obtained in a series of nonpolar solvents. The resolved vibronic features in the optical spectra of these model systems allow the accurate determination of S(0) (1(1)A(g)(-)) --> S(2) (1(1)B(u)(+)) and S(1) (2(1)A(g)(-)) --> S(0) (1(1)A(g)(-...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Physical Review B
سال: 2001
ISSN: 0163-1829,1095-3795
DOI: 10.1103/physrevb.63.195108