Related papers: The Polarizable Embedding Density Matrix Renormali…
Density matrix embedding theory (DMET) is a powerful quantum embedding method for solving strongly correlated quantum systems. Theoretically, the performance of a quantum embedding method should be limited by the computational cost of the…
We present a computational study of static and dynamic linear polarizabilities in solution. We use different theoretical approaches to describe solvent effects, ranging from quantum mechanics/molecular mechanics (QM/MM) to quantum embedding…
This paper presents the first application of the direct parametrisation method for invariant manifolds to a fully coupled multiphysics problem involving the nonlinear vibrations of deformable structures subjected to an electrostatic field.…
We apply the density matrix renormalization group (DMRG) method to a non-equilibrium problem: the asymmetric exclusion process in one dimension. We study the stationary state of the process to calculate the particle density profile…
In the present study, we consider the Extra-Membrane-Intra model (EMI) for the simulation of excitable tissues at the cellular level. We provide the (possibly large) system of partial differential equations (PDEs), equipped with ad hoc…
One key factor that limits the predictive power of molecular dynamics simulations is the accuracy and transferability of the input force field. Force fields are challenged by heterogeneous environments, where electronic responses give rise…
Electromagnetic environments are becoming increasingly complex and congested, creating a growing challenge for systems that rely on electromagnetic waves for communication, sensing, or imaging, particularly in reverberating environments.…
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 propose an initialization procedure for the density-matrix renormalization group (DMRG): {\it the recursive sweep method}. In a conventional DMRG calculation, the infinite-algorithm, where two new sites are added to the system at each…
In standard optical tomographic methods, the off-diagonal elements of a density matrix $\rho$ are measured indirectly. Thus, the reconstruction of $\rho$, even if it is based on linear inversion, typically magnifies small errors in the…
We present a polarizable embedding quantum mechanics/molecular mechanics (QM/MM) framework for ground- and excited-state Complete Active Space Self-Consistent Field (CASSCF) calculations on molecules within complex environments, such as…
We employ the density matrix renormalization group (DMRG) and the wave function factorization method for the numerical solution of large scale nuclear structure problems. The DMRG exhibits an improved convergence for problems with realistic…
The paper is devoted to the homogenization of porous piezoelectric materials saturated by electrically inert fluid. The solid part of a representative volume element consists of the piezoelectric skeleton with embedded conductors. The pore…
Density matrix embedding theory (DMET) provides a framework to describe ground-state expectation values in strongly correlated systems, but its extension to dynamical quantities is still an open problem. We show one route to obtaining…
The polarization decomposition of arbitrary binary-input memoryless channels (BMCs) is studied in this work. By introducing the polarization factor (PF), defined in terms of the conditional entropy of the channel output under various input…
Diffusion-weighted Magnetic Resonance Imaging (dMRI) is an essential tool in neuroimaging. It is arguably the sole noninvasive technique for examining the microstructural properties and structural connectivity of the brain. Recent years…
Solving parametric Partial Differential Equations (PDEs) for a broad range of parameters is a critical challenge in scientific computing. To this end, neural operators, which \textcolor{black}{predicts the PDE solution with variable PDE…
Polarimetric imaging, a technique that captures the invisible polarization-related properties of given materials, has broad applications from fundamental physics to advanced fields such as target recognition, stress detection, biomedical…
The potential energy surface (PES) is crucial for interpreting a variety of chemical reaction processes. However, predicting accurate PESs with high-level electronic structure methods is a challenging task due to the high computational…
We present a novel formulation of the vibrational density matrix renormalization group (vDMRG) algorithm tailored to strongly anharmonic molecules described by general high-dimensional model representations of potential energy surfaces. For…