Related papers: Simulating real-time molecular electron dynamics e…
During the past 15 years, the density matrix renormalization group (DMRG) has become increasingly important for ab initio quantum chemistry. The underlying matrix product state (MPS) ansatz is a low-rank decomposition of the full…
Quantum magnetism in low dimensions has been one of the central areas of theoretical research for many decades now. One of the key reasons for the long standing interest in this field has been the existence of simplified models, which serve…
The performance of the density matrix renormalization group (DMRG) is strongly influenced by the choice of the local basis of the underlying physical lattice. We demonstrate that, for the two-dimensional Hubbard model, the hybrid…
We demonstrate a machine learning based approach which can learn the time-dependent electronic excitation dynamics of small molecules subjected to ion irradiation. Ensembles of recurrent neural networks are trained on data generated by…
In this work we formulate the nonequilibrium dynamical renormalization group (ndRG). The ndRG represents a general renormalization-group scheme for the analytical description of the real-time dynamics of complex quantum many-body systems.…
Exact diagonalization (ED) of small model systems gives the thermodynamics of spin chains or quantum cell models at high temperature $T$. Density matrix renormalization group (DMRG) calculations of progressively larger systems are used to…
We present an integrated multiscale framework that combines the Density Matrix Renormalization Group (DMRG) with a polarizable fluctuating-charge (FQ) force field for the simulation of electronic excited states in solution. The method…
The numerical renormalization group (NRG) is tailored to describe interacting impurity models in equilibrium, but faces limitations for steady-state nonequilibrium, arising, e.g., due to an applied bias voltage. We show that these…
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 propose a first-principles time-dependent density functional theoretical (TDDFT) approach in momentum (P) space for quantitative study of electron transport in molecular devices under arbitrary biases. In this approach, the basic…
The increasing need to simulate the dynamics of photoexcited molecular and nanosystems in the sub-picosecond regime demands new efficient tools able to describe the quantum nature of matter at a low computational cost. By combining the…
We generalize the recently introduced Density-Matrix Renormalization Group (DMRG-X) [Khemani et al, PRL 2016] algorithm to obtain Floquet eigenstates of one-dimensional, periodically driven many-body localized systems. This generalization…
The generalization of Density Matrix Renormalization Group (DMRG) approach as implemented in quantum chemistry, to the case of non-orthogonal orbitals is carefully analyzed. This generalization is attractive from the physical point of view…
Accurate numerical simulations of a doped t-J model on a two-leg ladder are presented for the particle number, chemical potential, magnetic susceptibility and entropy in the limit of large exchange coupling on the rung using a finite…
In the last decade, the quantum chemical version of the density matrix renormalization group (DMRG) method has established itself as the method of choice for calculations of strongly correlated molecular systems. Despite its favourable…
We present a tree-tensor-network-based method to study strongly correlated systems with nonlocal interactions in higher dimensions. Although the momentum-space and quantum-chemistry versions of the density matrix renormalization group…
The numerical study of anyonic systems is known to be highly challenging due to their non-bosonic, non-fermionic particle exchange statistics, and with the exception of certain models for which analytical solutions exist, very little is…
The time-dependent Schr\"odinger equation (TDSE) in real space is fundamental to understanding the dynamics of many-electron quantum systems, with applications ranging from quantum chemistry to condensed matter physics and materials…
The equilibrium transport properties of an elementary nanostructured device with side-coupled geometry are computed and related to universal functions. The computation relies on a real-space formulation of the numerical…
A new density matrix renormalisation group (DMRG) approach is presented for quantum systems of two spatial dimensions. In particular, it is shown that it is possible to create a multi-chain-type 2D DMRG approach which utilises previously…