相关论文: Optimization of highly excited matrix product stat…

A hybrid approach to nonequilibrium dynamics of quantum impurity systems is presented. The numerical renormalization group serves as a means to generate a suitable low-energy Hamiltonian, allowing for an accurate evaluation of the real-time…

The quantum chemical version of the density matrix renormalization group (DMRG) method has established itself as one of the methods of choice for calculations of strongly correlated molecular systems. Despite its great ability to capture…

In order to optimize the ordering of the lattice sites in the momentum space and quantum chemistry versions of the density matrix renormalization group (DMRG) method we have studied the separability and entanglement of the target state for…

In the Density Matrix Renormalization Group (DMRG), multiple states must be included in the density matrix when properties beyond ground state are needed, including temperature dependence, time evolution, and frequency-resolved response…

We derive analytic energy gradients of the driven similarity renormalization group (DSRG) multireference second-order perturbation theory (MRPT2) using the method of Lagrange multipliers. In the Lagrangian, we impose constraints for a…

The recent development of the density matrix renormalization group (DMRG) method in multireference quantum chemistry makes it practical to evaluate static correlation in a large active space, while dynamic correlation provides a critical…

We propose a new approach to implement the density matrix renormalization group (DMRG) in two dimensions. With this approach the initial blocks of a L by L lattice are built up directly from the matrix elements of a (L-1) by L-1) lattice…

It is well-known that not only the orbital ordering but also the choice of the orbitals themselves as the basis may significantly influence the computational efficiency of density-matrix renormalization group (DMRG) calculations. In this…

Calculations of highly excited and delocalized molecular vibrational states are computationally challenging tasks, which strongly depends on the choice of coordinates for describing vibrational motions. We introduce a new method that…

Charge-transfer excited states are highly relevant for applications in molecular electronics. However, the accurate calculation of these states in large systems is challenging since wave function methods are prohibitively expensive,…

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…

The presence of many degenerate $d/f$ orbitals makes polynuclear transition metal compounds such as iron-sulfur clusters in nitrogenase challenging for state-of-the-art quantum chemistry methods. To address this challenge, we present the…

The density matrix renormalization group (DMRG) method is applied to the interaction round a face (IRF) model. When the transfer matrix is asymmetric, singular-value decomposition of the density matrix is required. A trial numerical…

We develop a correction to the density matrix used in density matrix renormalization group calculations to take into account the incompleteness of the environment block. The correction allows successful calculations using only a single site…

We introduce and benchmark a systematically improvable route for excited-state calculations, state-specific configuration interaction ($\Delta$CI), \alert{which is a particular realization of multiconfigurational self-consistent field and…

We investigate the density matrix renormalization group (DMRG) discovered by White and show that in the case where the renormalization eventually converges to a fixed point the DMRG ground state can be simply written as a ``matrix product''…

Using tensor network states to unravel the physics of quantum spin liquids in minimal, yet generic microscopic spin or electronic models remains notoriously challenging. A prominent open question concerns the nature of the insulating ground…

We introduce a Lagrangian formulation of the Density Matrix Renormalization Group (DMRG). We present Lagrangians which when minimised yield the optimal DMRG wavefunction in a variational sense, both within the general matrix product ansatz,…

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…

Accurate computation of multiple eigenvalues of quantum Hamiltonians is essential in quantum chemistry, materials science, and molecular spectroscopy. Estimating excited-state energies is challenging for classical algorithms due to…