相关论文: Structural and Electronic Instabilities in Polyace…
We describe a low cost alternative to the standard variational DMRG (density matrix renormalization group) algorithm that is analogous to the combination of selected configuration interaction plus perturbation theory (SCI+PT). We denote the…
We have devised and implemented a local ab initio Density Matrix Renormalization Group (DMRG) algorithm to describe multireference nondynamic correlations in large systems. For long molecules that are extended in one of their spatial…
The polarizable embedding (PE) approach is a flexible embedding model where a pre-selected region out of a larger system is described quantum mechanically while the interaction with the surrounding environment is modeled through an…
Model Hamiltonians offer a cost-effective way to capture the key physics of large $\pi$-conjugated systems. In this work, we combine the Pariser--Parr--Pople (PPP) model Hamiltonian with pair Coupled Cluster Doubles (pCCD)-based methods to…
Interest in modulated paired states, long sought since the first proposals by Fulde and Ferrell and by Larkin and Ovchinnikov, has grown recently in the context of strongly coupled superconductors under the name of pair density wave.…
The electronic properties of quarter-filled organic materials showing spin-Peierls transition are investigated theoretically. By studying the one-dimensional extended Peierls-Hubbard model analytically as well as numerically, we find that…
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…
Charge and spin-Peierls instabilities in quarter-filled (n=1/2) compounds consisting of coupled ladders and/or zig-zag chains are investigated. Hubbard and t-J models including local Holstein and/or Peierls couplings to the lattice are…
Understanding the influence of vibrational degrees of freedom on transport through a heterostructure poses considerable theoretical and numerical challenges. In this work, we use the density-matrix renormalization group (DMRG) method…
Charge ordering is often found in the phase diagram of unconventional superconductors in close proximity to the superconducting state. This has led to the suggestion that fluctuations of charge order can mediate superconducting pairing.…
Electronic decoherence processes in trans-polyacetylene oligomers are considered by explicitly computing the time dependent molecular polarization from the coupled dynamics of electronic and vibrational degrees of freedom in a mean-field…
The one-dimensional extended Peierls-Hubbard model is studied at several band fillings using the density matrix renormalization group method. Results show that the ground state evolves from a Mott-Peierls insulator with a correlation gap at…
We investigate the conventional tight-binding model of $L$ $\pi$-electrons on a ring-shaped mol\-e\-cule of $L$ atoms with nearest neighbor hopping. The hopping amplitudes, $t(w)$, depend on the atomic spacings, $w$, with an associated…
We investigate the ground state properties of a family of $N$-body systems in 1-dimension, trapped in a polynomial potential and having long range 2-body interaction in addition to the inverse square potential studied in the…
The ground state of a one-dimensional Hubbard model with a bond-charge attraction W term at half-filling is investigated by the density matrix renormalization group method. It is confirmed that the spin gap will be closed at U>8W. But the…
We present an infinite density-matrix renormalization group (DMRG) study of an interacting continuum model of twisted bilayer graphene (tBLG) near the magic angle. Because of the long-range Coulomb interaction and the large number of…
Distortions in a family of conjugated polymers are studied within two complementary approaches, i.e. within a many-body Valence Bond (VB) approach using a transfer matrix technique to treat the Heisenberg model of the systems, and also in…
We present a method to apply the well-known matrix product state (MPS) formalism to partially separable states in solid state systems. The computational effort of our method is equal to the effort of the standard density matrix…
A tight binding model of electrons interacting via bare Coulomb repulsion is numerically investigated by use of the Density Matrix Renormalization Group method which we prove applicable also to very long range potentials. From the analysis…
Charge carriers in organic semiconductors form polarons, which are self-localized states stabilized by interactions with their environment. Using a dielectric-stabilized tight-binding model parameterized from first-principles calculations,…