Related papers: The radical character of the acenes: A density mat…
We extend the density matrix renormalization group to compute exact ground states of continuum many-electron systems in one dimension with long-range interactions. We find the exact ground state of a chain of 100 strongly correlated…
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 extend the active space decomposition method, recently developed by us, to more than two active sites using the density matrix renormalization group algorithm. The fragment wave functions are described by complete or restricted…
The acene series represents a unique model system to investigate the intriguing electronic properties of extended pi electron structures in the one-dimensional limit, which are important for applications in electronics and spintronics and…
Using the recently developed density matrix renormalization group approach, we study the correlation function of the spin-1 chain with quadratic and biquadratic interactions. This allows us to define and calculate the periodicity of the…
We examine the electronic ground state of acenes with different number of fused benzene rings (up to 40) by using first principles density functional theory. Their properties are compared with those of infinite polyacene. We find that the…
The emerging field of polaritonic chemistry explores the behavior of molecules under strong coupling with cavity modes. Despite recent developments in ab initio polaritonic methods for simulating polaritonic chemistry under electronic…
We introduce a class of variational states to describe quantum many-body systems. This class generalizes matrix product states which underly the density-matrix renormalization group approach by combining them with weighted graph states.…
We introduce a versatile and practical framework for applying matrix product state techniques to continuous quantum systems. We divide space into multiple segments and generate continuous basis functions for the many-body state in each…
Origin of the spectrum of $\pi$ electrons that results from coupling of $N$ $\cal N$-long acenes via C-C covalent bonding have been traced with the use of the Green function formalism. Exact expressions of acene and graphene Green's…
In previous work we have shown that the Density Matrix Renormalization Group (DMRG) enables near-exact calculations in active spaces much larger than are possible with traditional Complete Active Space algorithms. Here, we implement orbital…
We propose an analytic response theory for the density matrix renormalization group whereby response properties correspond to analytic derivatives of density matrix renormalization group observables with respect to the applied…
Owing to the presence of strong static correlation effects, accurate prediction of the electronic properties (e.g., the singlet-triplet energy gaps, vertical ionization potentials, vertical electron affinities, fundamental gaps, symmetrized…
In recent years,constructive field techniques and the method of renormalization group around extended singularities have been applied to the weak coupling regime of the Anderson Model. It has allowed to clarify the relationship between this…
The persistent current in a lattice model of a one-dimensional interacting electron system is systematically studied using a complex version of the density matrix renormalization group algorithm and the functional renormalization group…
A useful concept for finding numerically the dominant correlations of a given ground state in an interacting quantum lattice system in an unbiased way is the correlation density matrix. For two disjoint, separated clusters, it is defined to…
We present the basic principles of exact diagonalization and (dynamical) density-matrix renormalization-group approaches to the calculation of ground state and dynamical properties in electron-phonon systems.
In recent years, experimental techniques have enabled the creation of endofullerene peapod nanomolecular assemblies. It was previously suggested that the rotor model resulting from the placement of dipolar linear rotors in one-dimensional…
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…
The advent of new time domain surveys and the imminent increase in astronomical data expose the shortcomings in traditional time series analysis (such as power spectra analysis) in characterising the abundantly varied, complex and…