aqora

New quantum Monte Carlo formulation for modeling trans-polyacetylene properties: specific heat calculation

Souraya Goumri‐Said, Hafid Aourag

PolymerFeb 17, 20040 citations

Quantum Monte Carlo study of the alternating extended Peierls–Hubbard model applied to the trans-polyacetylene

Souraya Goumri‐Said, H. Aourag, Frédérique de Fornel +1 more

Physica B Condensed MatterAug 1, 20015 citations

Numerical study of the one-dimensional Hubbard model in determination of trans-polyacetylene properties

Souraya Goumri‐Said, Rabah Moussa, J. P. Dufour +2 more

Physica B Condensed MatterJan 1, 20015 citations

Soliton Energetics in Peierls-Hubbard Models

David K Campbell, Thomas DeGrand, S. Mazumdar

We study the effect of electron-electron correlations on the energetics of solitons in electron-phonon models of quasi one-dimensional materials. In these combined Peierls-Hubbard models, by use of quantum Monte Carlo techniques, we (1) establish that the ground state of an odd chain, singly charged or neutral, is a soliton; (2) calculate neutral-soliton creation energies; and (3) prove that "soliton doping" persists in the presence of correlations. We discuss the relevance of our results for trans-polyacetylene.We study the effect of electron-electron correlations on the energetics of solitons in electron-phonon models of quasi one-dimensional materials. In these combined Peierls-Hubbard models, by use of quantum Monte Carlo techniques, we (1) establish that the ground state of an odd chain, singly charged or neutral, is a soliton; (2) calculate neutral-soliton creation energies; and (3) prove that "soliton doping" persists in the presence of correlations. We discuss the relevance of our results for trans-polyacetylene.

Physical Review LettersMay 7, 1984108 citations

Structural instability in polyacene: A projector quantum Monte Carlo study

Bhargavi Srinivasan, S. Ramasesha

We have studied polyacene within the Hubbard model to explore the effect of electron correlations on the Peierls' instability in a system marginally away from one dimension. We employ the projector quantum Monte Carlo method to obtain ground-state estimates of the energy and various correlation functions. We find strong similarities between polyacene and polyacetylene which can be rationalized from the real-space valence-bond arguments of Mazumdar and Dixit. Electron correlations tend to enhance the Peierls' instability in polyacene. This enhancement appears to attain a maximum at $U/t\ensuremath{\sim}3.0$, and the maximum shifts to larger values when the alternation parameter is increased. The system shows no tendency to destroy the imposed bond-alternation pattern, as evidenced by the bond-bond correlations. The cis distortion is seen to be favored over the trans distortion. The spin-spin correlations show that undistorted polyacene is susceptible to a spin-density-wave distortion for large interaction strength. The charge-charge correlations indicate the absence of a charge-density-wave distortion for the parameters studied.We have studied polyacene within the Hubbard model to explore the effect of electron correlations on the Peierls' instability in a system marginally away from one dimension. We employ the projector quantum Monte Carlo method to obtain ground-state estimates of the energy and various correlation functions. We find strong similarities between polyacene and polyacetylene which can be rationalized from the real-space valence-bond arguments of Mazumdar and Dixit. Electron correlations tend to enhance the Peierls' instability in polyacene. This enhancement appears to attain a maximum at $U/t\ensuremath{\sim}3.0$, and the maximum shifts to larger values when the alternation parameter is increased. The system shows no tendency to destroy the imposed bond-alternation pattern, as evidenced by the bond-bond correlations. The cis distortion is seen to be favored over the trans distortion. The spin-spin correlations show that undistorted polyacene is susceptible to a spin-density-wave distortion for large interaction strength. The charge-charge correlations indicate the absence of a charge-density-wave distortion for the parameters studied.

arXiv:cond-mat/9701179Physical review. B, Condensed matterApr 15, 199820 citations

Correlation Hamiltonian, Band Energy Gap and Long-Range Correlation Energies Calculations of Polyacetylene

Hua Zhao, Jian-Ying Wen

Journal of Superconductivity and Novel MagnetismJan 11, 20101 citation

The behavior of correlation functions in trans-polyacetylene: quantum Monte Carlo study

Related papers

The behavior of correlation functions in trans-polyacetylene: quantum Monte Carlo study

Related papers