相关论文: Structural and Electronic Instabilities in Polyace…
The symmetrized Density-Matrix-Renormalization-Group (DMRG) method is used to study linear and nonlinear optical properties of Free base porphine and metallo-porphine. Long-range interacting model, namely, Pariser-Parr-Pople (PPP) model is…
We report the symmetrized density matrix renormalization group (DMRG) study of neutral and doped oligomers of PPP system within an extended Hubbard model. Model parameters are determined by comparing the existing results for interacting…
The density matrix renormalization group (DMRG) method introduced by White for the study of strongly interacting electron systems is reviewed; the method is variational and considers a system of localized electrons as the union of two…
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…
We present density matrix renormalisation group calculations of the Pariser- Parr-Pople-Peierls model of linear polyenes within the adiabatic approximation. We calculate the vertical and relaxed transition energies, and relaxed geometries…
The phase diagram of halogen-bridged mixed-valent metal complexes ($MX$) has been studied using a two-band extended Peierls-Hubbard model employing the recently developed Density Matrix Renormalization Group method. We present the energies,…
We study theoretically poly-diacetylene chains diluted in their monomer matrix. We employ the density-matrix renormalization group method (DMRG) on finite chains to calculate the ground state and low-lying excitations of the corresponding…
We apply the DMRG method to the Pariser-Parr-Pople hamiltonian and investigate the onset of dimerization. We deduce the parameters of the hopping term and the contribution of the sigma bonds from ab initio calculations on ethylene. Denoting…
The effect of dimerization on the random antiferomagnetic Heisenberg chain with spin 1/2 is studied by the density matrix renormalization group method. The ground state energy, the energy gap distribution and the string order parameter are…
Phenyl-disubstituted polyacetylene (PDPA) is an organic semiconductor which has been studied during the last years for its efficient photo-luminescence. In contrast, the molecular geometry, providing the basis for the electronic and optical…
Many-body perturbation theory at the $G_0W_0$ level is employed to study the electronic properties of poly(\emph{para}-phenylene) (PPP) on graphene. Analysis of the charge density and the electrostatic potential shows that the…
Explicitly correlated methods, such as the transcorrelated method which shifts a Jastrow or Gutzwiller correlator from the wave function to the Hamiltonian, are designed for high-accuracy calculations of electronic structures, but their…
Understanding the formation of novel pair density waves (PDWs) in strongly correlated electronic systems remains challenging. Recent mean-field studies suggest that PDW phases may arise in strong-coupling multiband superconductors by virtue…
We investigate the effect of static electron-phonon coupling, on real-time dynamics of spin and charge transport in $\pi$-conjugated polyene chains. The polyene chain is modeled by the Pariser-Parr-Pople Hamiltonian with dimerized…
A pair-density-wave (PDW) is a novel superconducting state with an oscillating order parameter. A microscopic mechanism that can give rise to it has been long sought but has not yet been established by any controlled calculation. Here we…
Conjugated system have complex behaviors when increasing the number of monomers, which is one of the reasons that makes long oligomers hard to be characterized by numerical methods. An ex- ample of this are fused-azulene, a molecule that…
The density matrix renormalization group (DMRG) is a powerful method to treat static correlation. Here we present an inexpensive way to add additional dynamic correlation energy to a DMRG self-consistent field (DMRG) wave function using…
We present a generalized adaptive time-dependent density matrix renormalization group (DMRG) scheme, called the {\it double time window targeting} (DTWT) technique, which gives accurate results with nominal computational resources, within…
The Density Matrix Renormalization Group (DMRG) method has become a prominent tool for simulating strongly correlated electronic systems characterized by dominant static correlation effects. However, capturing the full scope of electronic…
We present a general method to study weak-coupling instabilities of a large class of interacting electron models in a controlled and unbiased way. Quite generally, the electron gas is unstable towards a superconducting state even in the…