Related papers: Solving the multi-site and multi-orbital Dynamical…
Dynamical mean-field theory (DMFT) is a non-perturbative technique for the investigation of correlated electron systems. Its combination with the local density approximation (LDA) has recently led to a material-specific computational scheme…
During the past 15 years, the density matrix renormalization group (DMRG) has become increasingly important for ab initio quantum chemistry. Its underlying wavefunction ansatz, the matrix product state (MPS), is a low-rank decomposition of…
Understanding the intricate properties of one-dimensional quantum systems coupled to multiple reservoirs poses a challenge to both analytical approaches and simulation techniques. Fortunately, density matrix renormalization group-based…
The accurate electronic structure calculation for strongly correlated chemical systems requires an adequate description for both static and dynamic electron correlation, and is a persistent challenge for quantum chemistry. In order to…
We propose a density matrix renormalization group (DMRG) technique at finite temperatures. As is the case of the ground state DMRG, we use a single-target state that is calculated by making use of a regulated polynomial expansion. Both…
We review the variational principle in the density matrix renormalization group (DMRG) method, which maximizes an approximate partition function within a restricted degrees of freedom; at zero temperature, DMRG mini- mizes the ground state…
We present a matrix-product state (MPS)-based quadratically convergent density-matrix renormalization group self-consistent-field (DMRG-SCF) approach. Following a proposal by Werner and Knowles (JCP 82, 5053, (1985)), our DMRG-SCF algorithm…
A nonperturbative quantum impurity solver is proposed based on a formally exact hierarchical equations of motion (HEOM) formalism for open quantum systems. It leads to quantitatively accurate evaluation of physical properties of strongly…
We introduce a nested optimization procedure using semi-definite relaxation for the fitting step in Hamiltonian-based cluster dynamical mean-field theory (DMFT) methodologies. We show that the proposed method is more efficient and flexible…
The projection-based wave function (WF)-in-DFT embedding enables an efficient description of both the energetics and properties of large and complex chemical systems, with accuracy exceeding that of pure DFT. Recently, we have proposed…
Wilson's numerical renormalization group (NRG) method for solving quantum impurity models yields a set of energy eigenstates that have the form of matrix product states (MPS). White's density matrix renormalization group (DMRG) for treating…
We use the adaptive time-dependent density matrix renormalization group method (t-DMRG) to study the nonequilibrium dynamics of a benchmark quantum impurity system which has a time-dependent Hamiltonian. This model is a resonant-level…
We introduce a new computational method to study porphyrin-like transition metal complexes, bridging density functional theory and exact many-body techniques, such as the density matrix renormalization group (DMRG). We first derive a…
We describe a recent implementation of the combined GW and dynamical mean field (DMFT) method "GW+DMFT" for the two-dimensional Hubbard model with on-site and nearest-neighbor repulsion. We clarify the relation of the GW+DMFT scheme to…
The density-matrix renormalization group method (DMRG) has established itself over the last decade as the leading method for the simulation of the statics and dynamics of one-dimensional strongly correlated quantum lattice systems. In the…
Density Functional Theory (DFT) is a powerful and accurate tool exploited in Nuclear Physics to investigate the ground-state and some collective properties of nuclei along the whole nuclear chart. Models based on DFT are, however, not…
In the realm of quantum chemistry, the accurate prediction of electronic structure and properties of nanostructures remains a formidable challenge. Density Functional Theory (DFT) and Density Matrix Renormalization Group (DMRG) have emerged…
We propose a simple modification of the density matrix renormalization group (DMRG) method in order to tackle strongly disordered quantum spin chains. Our proposal, akin to the idea of the adaptive time-dependent DMRG, enables us to reach…
We present a technique for calculating non-equilibrium Green functions for impurity systems with local interactions. We use an analogy to the calculation of response functions in the x-ray problem.The initial state and the final state…
We present the theory of a density matrix renormalization group (DMRG) algorithm which can solve for both the ground and excited states of non-Hermitian transcorrelated Hamiltonians, and show applications in \emph{ab initio} molecular…