
To overcome the limitations of the traditional state-averaging approaches in excited state calculations, where one solves and represents all states between the ground state and excited state of interest, we have investigated a number of new excited state algorithms. Building on the work of van der Vorst and Sleijpen [SIAM J. Matrix Anal. Appl. 17, 401 (1996)], we have implemented harmonic Davidson and state-averaged harmonic Davidson algorithms within the context of the density matrix renormalization group (DMRG). We have assessed their accuracy and stability of convergence in complete-active-space DMRG calculations on the low-lying excited states in the acenes ranging from naphthalene to pentacene. We find that both algorithms offer increased accuracy over the traditional state-averaged Davidson approach, and, in particular, the state-averaged harmonic Davidson algorithm offers an optimal combination of accuracy and stability in convergence.
Condensed Matter - Other Condensed Matter, Condensed Matter - Strongly Correlated Electrons, Strongly Correlated Electrons (cond-mat.str-el), Excited states, FOS: Physical sciences, Eigenvalues, 540, Excitation energies, Wave functions, Ground states, Other Condensed Matter (cond-mat.other)
Condensed Matter - Other Condensed Matter, Condensed Matter - Strongly Correlated Electrons, Strongly Correlated Electrons (cond-mat.str-el), Excited states, FOS: Physical sciences, Eigenvalues, 540, Excitation energies, Wave functions, Ground states, Other Condensed Matter (cond-mat.other)
| selected citations These citations are derived from selected sources. This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically). | 71 | |
| popularity This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network. | Top 10% | |
| influence This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically). | Top 10% | |
| impulse This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network. | Top 10% |
