Related papers: Massively parallel quantum chemical density matrix…
We present developments in the calculation of reduced density matrices (RDMs) in the full configuration interaction quantum Monte Carlo (FCIQMC) method. An efficient scheme is described to allow storage of RDMs across distributed memory,…
The Massive Parallel Computation (MPC) model is a theoretical framework for popular parallel and distributed platforms such as MapReduce, Hadoop, or Spark. We consider the task of computing a large matching or small vertex cover in this…
Two targeting schemes have been known for the density matrix renormalization group (DMRG) applied to non-Hermitian problems; one uses an asymmetric density matrix and the other uses symmetric density matrix. We compare the numerical…
The density matrix renormalization group (DMRG) has been extended to study quantum phase transitions on random graphs of fixed connectivity. As a relevant example, we have analysed the random Ising model in a transverse field. If the…
The interplay of quantum and classical simulation and the delicate divide between them is in the focus of massively parallelized tensor network state (TNS) algorithms designed for high performance computing (HPC). In this contribution, we…
Quantum computing (QC) provides a promising avenue toward enabling quantum chemistry calculations, which are classically impossible due to a computational complexity that increases exponentially with system size. As fully fault-tolerant…
This article is a pedagogical introduction to the density matrix renormalization group method and its application in quantum chemistry. It presents the easy-to-understand modern formulation based on matrix product states. It is written in…
Accurate solutions to the electronic Schr\"odinger equation can provide valuable insight for electron interactions within molecular systems, accelerating the molecular design and discovery processes in many different applications. However,…
We present an efficient orbital optimization procedure that combines the highly GPU accelerated, spin-adapted density matrix renormalization group (DMRG) method with the complete active space self-consistent field (CAS-SCF) approach for…
We study the dynamical density matrix renormalization group (DDMRG) and time-dependent density matrix renormalization group (td-DMRG) algorithms in the ab initio context, to compute dynamical correlation functions of correlated systems. We…
We present a massive-parallel implementation of the resolution-of-identity (RI) coupled-cluster approach that includes single, double and perturbatively triple excitations, namely RI-CCSD(T), in the FHI-aims package for molecular systems. A…
We combine explicit correlation via the canonical transcorrelation approach with the density matrix renormalization group and initiator full configuration interaction quantum Monte Carlo methods to compute a near-exact beryllium dimer…
With the aim of establishing a framework to efficiently perform the practical application of quantum chemistry simulation on near-term quantum devices, we envision a hybrid quantum--classical framework for leveraging problem decomposition…
The physical properties of a quantum many-body system can, in principle, be determined by diagonalizing the respective Hamiltonian, but the dimensions of its matrix representation scale exponentially with the number of degrees of freedom.…
We develop a novel parallel resampling algorithm for fully parallelized particle filters, which is designed with GPUs (graphics processing units) or similar parallel computing devices in mind. With our new algorithm, a full cycle of…
We present a detailed comparison of three different methods designed to tackle nonequilibrium quantum transport, namely the functional renormalization group (fRG), the time-dependent density matrix renormalization group (tDMRG), and the…
A simplified version of White's Density Matrix Renormalization Group (DMRG) algorithm has been used to find the ground state of the free particle on a tight-binding lattice. We generalize this algorithm to treat the tight-binding particle…
Variational quantum eigensolver (VQE) is a hybrid quantum-classical algorithm designed for noisy intermediate-scale quantum (NISQ) computers. It is promising for quantum chemical calculations (QCC) because it can calculate the ground-state…
The real-space density-functional perturbation theory (DFPT) for the computations of the response properties with respect to the atomic displacement and homogeneous electric field perturbation has been recently developed and implemented…
A density-matrix renormalization group (DMRG) method for highly anisotropic two-dimensional systems is presented. The method consists in applying the usual DMRG in two steps. In the first step, a pure one dimensional calculation along the…