Related papers: The Polarizable Embedding Density Matrix Renormali…
Density Matrix Renormalization Group (DMRG) and its extensions in the form of Matrix Product States (MPS) are arguably the choice for the study of one dimensional quantum systems in the last three decades. However, due to the limited…
We recently introduced [J. Chem. Phys. 152 2020, 204103] the nuclear-electronic all-particle density matrix renormalization group method (NEAP-DMRG) to solve the molecular Schr\"{o}dinger equation, based on a stochastically optimized…
Quantum embedding methods enable the study of large, strongly correlated quantum systems by (usually self-consistent) decomposition into computationally manageable subproblems, in the spirit of divide-and-conquer methods. Among these,…
The density-matrix renormalization group (DMRG) is employed to calculate optical properties of the half-filled Hubbard model with nearest-neighbor interactions. In order to model the optical excitations of oligoenes, a Peierls dimerization…
We propose to study the infrared behaviour of polymerised (or tethered) random manifolds of dimension D interacting via an exclusion condition with a fixed impurity in d-dimensional Euclidean space in which the manifold is embedded. We…
Given a partition of a large system into an active quantum mechanical (QM) region and its environment, we present a simple way of embedding the QM region into an effective electrostatic potential representing the environment. This potential…
Because it allows a rigorous separation between reversible and irreversible processes, the concept of available potential energy (APE) has become central to the study of turbulent stratified fluids. In ocean modelling, it is fundamental to…
Renormalization is a powerful concept in the many-body problem. Inspired by the highly successful density matrix renormalization group (DMRG) algorithm, and the quantum chemical graphical representation of configuration space, we introduce…
Despite the intrinsic coupling between electric and magnetic fields in random stationary light, their polarization properties are not mutually determined. A complete second-order description thus necessitates a joint electromagnetic…
We present numerical experiments for geophysics electromagnetic (EM) modeling based upon high-order edge elements and supervised $h+p$ refinement approaches on massively parallel computers. Our high-order $h+p$ refinement strategy is based…
The structure and dynamics of a molecular system is governed by its potential energy surface (PES), representing the total energy as a function of the nuclear coordinates. Obtaining accurate potential energy surfaces is limited by the…
During the past 15 years, the density matrix renormalization group (DMRG) has become increasingly important for ab initio quantum chemistry. Its underlying wavefunction ansatz, the matrix product state (MPS), is a low-rank decomposition of…
The Density Matrix Renormalization Group (DMRG) is a state-of-the-art numerical technique for a one dimensional quantum many-body system; but calculating accurate results for a system with Periodic Boundary Condition (PBC) from the…
The one dimensional Hubbard model with nearest and (negative) next-nearest neighbour hopping has been studied with the density-matrix renormalization group (DMRG) method. A large region of ferromagnetism has been found for finite density…
The screening of an individual low-dimensional object can be strongly influenced by the objects nearby. We propose that such environment's influence can be absorbed into an effective polarizability, instead of its intrinsic polarizability.…
We introduce a numerical method that enables efficient modelling of light scattering by large, disordered ensembles of non-spherical particles incorporated in stratified media, including when the particles are in close vicinity to each…
Chain-mapping techniques combined with the time-dependent density matrix renormalization group are powerful tools for simulating the dynamics of open quantum systems interacting with structured bosonic environments. Most interestingly, they…
This article introduces an advanced space mapping (SM) technique that applies a shared electromagnetic (EM)-based coarse model for multistate tuning-driven multiphysics optimization of tunable filters. The SM method combines the…
This paper builds on two previous works, Lindgren et al. J. Comp. Phys. 371, 712-731 (2018) and Quan et al. arXiv:1807.05384 (2018), to devise a new method to solve the problem of calculating electrostatic interactions in a system composed…
The construction of meta generalized gradient approximations based on the density matrix expansion (DME) is considered as one of the most accurate technique to design semilocal exchange energy functionals in two-dimensional density…