Related papers: Flexible DMRG-based framework for anharmonic vibra…
We present a novel hierarchical quantum master equation (HQME) approach which provides a numerically exact description of nonequilibrium charge transport in nanosystems with electronic-vibrational coupling. In contrast to previous work…
We demonstrate how to parallelize the density matrix renormalization group (DMRG) algorithm in real space through a straightforward modification of serial DMRG. This makes it possible to apply at least an order of magnitude more…
We report a way of wave function estimation for the density matrix renormalization group (DMRG) method applied to quantum systems, which has 2-site modulation, when the system size extension is necessary in both the finite and the infinite…
There has been recent interest in the deployment of ab initio density matrix renormalization group computations on high performance computing platforms. Here, we introduce a reformulation of the conventional distributed memory ab initio…
High-level vibrational calculations have been used to investigate anharmonicity in a wide variety of materials using density-functional-theory (DFT) methods. We have developed a new and efficient approach for describing strongly-anharmonic…
A momentum-space approach of the density-matrix renormalization-group (DMRG) method is developed. Ground state energies of the Hubbard model are evaluated using this method and compared with exact diagonalization as well as quantum…
The one dimensional Hubbard model with nearest and (negative) next-nearest neighbour hopping has been studied with the density-matrix renormalization group (DMRG) method. A large region of ferromagnetism has been found for finite density…
We develop an alternative time-dependent numerical renormalization group (TDNRG) formalism for multiple quenches and implement it to study the response of a quantum impurity system to a general pulse. Within this approach, we reduce the…
A new nine-dimensional (9D), \textit{ab initio} electric dipole moment surface (DMS) of methane in its ground electronic state is presented. The DMS is computed using an explicitly correlated coupled cluster CCSD(T)-F12 method in…
The density matrix renormalization group (DMRG) method allows for very precise calculations of ground state properties in low-dimensional strongly correlated systems. We investigate two methods to expand the DMRG to calculations of…
We present a method for computing resonant inelastic x-ray scattering (RIXS) spectra in one-dimensional systems using the density matrix renormalization group (DMRG) method. By using DMRG to address the problem, we shift the computational…
In this paper we design and use two Deep Learning models to generate the ground and excited wavefunctions of different Hamiltonians suitable for the study the vibrations of molecular systems. The generated neural networks are trained with…
A formalism for electronic-structure calculations is presented that is based on the functional renormalization group (FRG). The traditional FRG has been formulated for systems that exhibit a translational symmetry with an associated Fermi…
Dukelsky, Mart\'in-Delgado, Nishino and Sierra (Europhys. Lett., 43, 457 (1998) - hereafter referred to as DMNS) investigated the matrix product method (MPM), comparing it with the infinite-size density matrix renormalization group (DMRG).…
We report cutting edge performance results for a hybrid CPU-multi GPU implementation of the spin adapted ab initio Density Matrix Renormalization Group (DMRG) method on current state-of-the-art NVIDIA DGX-H100 architectures. We evaluate the…
We introduce and systematically investigate a novel approach combining the Uhlmann gauge bundle with Density Matrix Renormalization Group (DMRG) and Matrix Product State (MPS) techniques to enhance the representation and preservation of…
The recently proposed Clifford augmented density matrix renormalization group (CA-DMRG) method seamlessly integrates Clifford circuits with matrix product states, and takes advantage of the expression power from both. CA-DMRG has been shown…
We propose a new density matrix renormalization group (DMRG) approach to study lattices including bosons. The key to the new approach is an exact mapping of a boson site containing 2^N states to N pseudo-sites, each with 2 states. The…
In this study, we report a parallel algorithm for the infinite-size density matrix renormalization group (iDMRG) that is applicable to one-dimensional (1D) quantum systems with $\ell$-site periods, where $\ell$ is an even number. It…
Expanding and improving the repertoire of numerical methods for studying quantum lattice models is an ongoing focus in many-body physics. While the density matrix renormalization group (DMRG) has been established as a practically useful…