Related papers: Massively parallel quantum chemical density matrix…
Based on the original idea of the density matrix renormalization group (DMRG), i.e. to include the missing boundary conditions between adjacent blocks of the blocked quantum system, we present a rigorous and nonperturbative mathematical…
Configuration-interaction-type calculations on electronic and vibrational structure are often the method of choice for the reliable approximation of many-particle wave functions and energies. The exponential scaling, however, limits their…
We extend our previous work [J. Chem. Phys, \textbf{136}, 124121], which described a spin-adapted (SU(2) symmetry) density matrix renormalization group (DMRG) algorithm, to additionally utilize general non-Abelian point group symmetries. A…
Modern parallel computing devices, such as the graphics processing unit (GPU), have gained significant traction in scientific and statistical computing. They are particularly well-suited to data-parallel algorithms such as the particle…
The density-matrix renormalization group (DMRG) applied to transfer matrices allows it to calculate static as well as dynamical properties of one-dimensional quantum systems at finite temperature in the thermodynamic limit. To this end the…
We improve the methodology to construct a complete active space-configuration interaction (CAS-CI) expansion for density-matrix renormalization group (DMRG) wave function using matrix-product state representation, inspired by the…
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…
We present a large-scale experimental study of quantum-computing-based molecular simulation carried out on IQM's Sirius 24-qubit superconducting processor, utilizing up to 16 operational qubits. The work employs Sample-based Quantum…
The density matrix renormalization group method is generalized to one dimensional random systems. Using this method, the energy gap distribution of the spin-1/2 random antiferromagnetic Heisenberg chain is calculated. The results are…
The matricized-tensor times Khatri-Rao product (MTTKRP) is the computational bottleneck for algorithms computing CP decompositions of tensors. In this paper, we develop shared-memory parallel algorithms for MTTKRP involving dense tensors.…
The Kernel Polynomial Method (KPM) is one of the fast diagonalization methods used for simulations of quantum systems in research fields of condensed matter physics and chemistry. The algorithm has a difficulty to be parallelized on a…
In this paper we solve on GPUs massive problems with large amount of data, which are not appropriate for solution with the SIMD technology. For the given problem we consider a three-level parallelization. The multithreading of CPU is used…
Various strategies to implement efficiently QMC simulations for large chemical systems are presented. These include: i.) the introduction of an efficient algorithm to calculate the computationally expensive Slater matrices. This novel…
Large strongly correlated systems provide a challenge to modern electronic structure methods, because standard density functionals usually fail and traditional quantum chemical approaches are too demanding. The density-matrix…
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 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…
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…
We present the Copupled Cluster (CC) method and the Density matrix Renormalization Grooup (DMRG) method in a unified way, from the perspective of recent developments in tensor product approximation. We present an introduction into recently…
A numerical method is presented for reproducing fermionic quantum gas microscope experiments in equilibrium. By employing nested componentwise direct sampling of fermion pseudo-density matrices, as they arise naturally in determinantal…
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…