Related papers: Linear Response Theory for the Density Matrix Reno…

Following the construction in arXiv:2210.12127, we develop a symmetry-preserving renormalization group (RG) flow for 3D symmetric theories. These theories are expressed as boundary conditions of a symTFT, which in our case is a 3+1D…

In applications of the density matrix renormalization group to nonhermitean problems, the choice of the density matrix is not uniquely prescribed by the algorithm. We demonstrate that for the recently introduced stochastic transfer matrix…

Obtaining accurate transition state (TS) energies is a bottleneck in computational screening of complex materials and reaction networks due to the high cost of TS search methods and first-principles methods such as density functional theory…

Direct numerical simulation (DNS) of turbulent reactive flows has been the subject of significant research interest for several decades. Accurate prediction of the effects of turbulence on the rate of reactant conversion, and the subsequent…

Dynamical electronic- and vibrational-structure theories have received a growing interest in the last years due to their ability to simulate spectra recorded with ultrafast experimental techniques. The exact time evolution of a molecular…

Random Matrix Theory (RMT) is applied to analyze weight matrices of Deep Neural Networks (DNNs), including both production quality, pre-trained models such as AlexNet and Inception, and smaller models trained from scratch, such as LeNet5…

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…

The particle-hole Density Matrix Renormalization Group (p-h DMRG) method is discussed as a possible new approach to large-scale nuclear shell-model calculations. Following a general description of the method, we apply it to a class of…

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 continue our work on the long-range corrected double-hybrid density functionals (LC-DHDFs) {\omega}B2PLYP and {\omega}B2GP-PLYP that we developed in the context of time-dependent (TD) Density Functional Theory (DFT) to enable the robust…

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…

We introduce the Nuclear Electronic All-Particle Density Matrix Renormalization Group (NEAP-DMRG) method for solving the time-independent Schr\"odinger equation simultaneously for electrons and other quantum species. In contrast to already…

We recently introduced an efficient methodology to perform density-corrected Hartree-Fock density functional theory (DC(HF)-DFT) calculations and an extension to it we called "corrected" HF DFT (C(HF)-DFT). In this work, we take a further…

To overcome the limitations of the traditional state-averaging approaches in excited state calculations, where one solves for and represents all states between the ground state and excited state of interest, we have investigated a number of…

White's density matrix renormalization group ({DMRG}) method has been applied to the one-dimensional Ising model in a transverse field ({ITF}), in order to study the accuracy of the numerical algorithm. Due to the exact solubility of the…

We propose a novel many-body framework combining the density matrix renormalization group (DMRG) with the valence-space (VS) formulation of the in-medium similarity renormalization group. This hybrid scheme admits for favorable…

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…

Compared to ground state electronic structure optimizations, accurate simulations of molecular real-time electron dynamics are usually much more difficult to perform. To simulate electron dynamics, the time-dependent density matrix…

We theoretically derive and validate with large scale simulations a remarkably accurate power law scaling of errors for the restricted active space density matrix renormalization group (DMRG-RAS) method [arXiv:2111.06665] in electronic…

Theoretical understanding of strongly correlated systems in one spatial dimension (1D) has been greatly advanced by the density-matrix renormalization group (DMRG) algorithm, which is a variational approach using a class of…