Related papers: The Polarizable Embedding Density Matrix Renormali…
We examine the performance of the density matrix embedding theory (DMET) recently proposed in [G. Knizia and G. K.-L. Chan, Phys. Rev. Lett. 109, 186404 (2012)]. The core of this method is to find a proper one-body potential that generates…
We present a numerical implementation of the density matrix renormalization group (DMRG) using the discrete variable representation (DVR) basis set. One main advantage of using the local DVR basis sets is that the computations of…
We develop a quantum embedding method that enables accurate and efficient treatment of interactions between molecules and an environment, while explicitly including many-body correlations. The molecule is composed of classical nuclei and…
Collective light-matter interactions have been used to control chemistry and energy transfer, yet accessible approaches that combine ab initio methodology with large many-body quantum optical systems are missing due to the fast increase in…
Accurate many-body treatments of condensed-phase systems are challenging because correlated solvers such as full configuration interaction (FCI) and the density matrix renormalization group (DMRG) scale exponentially with system size.…
Design-space dimensionality reduction is essential to mitigate the cost of high-fidelity simulation-based optimization, especially when dealing with high-dimensional geometric parameterizations. Traditional linear techniques, such as…
Proton exchange membrane (PEM) electrolyzers are pivotal for sustainable hydrogen production, yet their long-term performance is hindered by membrane degradation, which poses reliability and safety challenges. Therefore, accurate modeling…
We present a method to apply the well-known matrix product state (MPS) formalism to partially separable states in solid state systems. The computational effort of our method is equal to the effort of the standard density matrix…
Explicit embedding methods combined with the complex polarization propagator (CPP) enable modeling of spectroscopy for increasingly complex systems with a high density of states. We present the first derivation and implementation of the CPP…
Theoretical simulations of electron detachment processes are vital for understanding chemical redox reactions, semiconductor and electrochemical properties, and high-energy radiation damage. However, accurate calculations of ionized…
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 have extended the density matrix renormalization group (DMRG) approach to two-fluid open many-fermion systems governed by complex-symmetric Hamiltonians. The applications are carried out for three- and four-nucleon (proton-neutron)…
We present a novel approach for model reduction of nonlinear dynamical systems based on proper orthogonal decomposition (POD). Our method, derived from Density Matrix Renormalization Group (DMRG), provides a significant reduction in…
In crystalline solids, the electronic polarization follows the \emph{generalized Neumann's principle}, under which all crystallographic point groups can, in principle, support ferroelectric polarization. However, in high-symmetry…
We study the bipartite entanglement of strongly correlated systems using exact diagonalization techniques. In particular, we examine how the entanglement changes in the presence of long-range interactions by studying the Pariser-Parr-Pople…
Density matrix embedding theory (DMET) provides a theoretical framework to treat finite fragments in the presence of a surrounding molecular or bulk environment, even when there is significant correlation or entanglement between the two. In…
The particle-hole version of the density-matrix renormalization-group method (PH-DMRG) is utilized to calculate the ground-state energy of an interacting two-dimensional quantum dot. We show that a modification of the method, termed…
We derive the porous medium equation from an interacting particle system which belongs to the family of exclusion processes, with nearest neighbor exchanges. The particles follow a degenerate dynamics, in the sense that the jump rates can…
This paper introduces a novel numerical method for the inverse problem of electroencephalography(EEG). We pose the inverse EEG problem as an optimal control (OC) problem for Poisson's equation. The optimality conditions lead to a…
Electrical Impedance Tomography (EIT) is a promising noninvasive imaging technique that reconstructs the spatial conductivity distribution from boundary voltage measurements. However, it poses a highly nonlinear and ill-posed inverse…