相关论文: Matrix Product Approach to Conjugated Polymers

Tensor networks, which are originally developed for characterizing complex quantum many-body systems, have recently emerged as a powerful framework for capturing high-dimensional probability distributions with strong physical…

Constant potential method molecular dynamics simulation (CPM MD) enables the accurate modelling of atomistic electrode charges when studying the electrode-electrolyte interface at the nanoscale. Here we extend the theoretical framework of…

Hybrid kinetic-MHD models describe the interaction of an MHD bulk fluid with an ensemble of hot particles, which is described by a kinetic equation. When the Vlasov description is adopted for the energetic particles, different Vlasov-MHD…

We introduce and systematically investigate a novel approach combining the Uhlmann gauge bundle with Density Matrix Renormalization Group (DMRG) and Matrix Product State (MPS) techniques to enhance the representation and preservation of…

This paper presents a port-Hamiltonian formulation of vehicle-manipulator systems (VMS), a broad class of robotic systems including aerial manipulators, underwater manipulators, space robots, and omnidirectional mobile manipulators. Unlike…

Active polymeric systems exhibit a rich spectrum of non-equilibrium phenomena arising from stochastic forces that explicitly break detailed balance. Despite the rapid growth of experimental and numerical studies, analytical progress remains…

We use the time dependent variational matrix product state (tVMPS) approach to investigate the dynamical properties of the single impurity Anderson model (SIAM). Under the Jordan-Wigner transformation, the SIAM is reformulated into two…

In this paper we give an introduction to the numerical density matrix renormalization group (DMRG) algorithm, from the perspective of the more general matrix product state (MPS) formulation. We cover in detail the differences between the…

We introduce a hybrid approach to applying the density matrix renormalization group (DMRG) to continuous systems, combining a grid approximation along one direction with a finite Gaussian basis set along the remaining two directions. This…

In recent years, pi-conjugated polymers are attracting considerable interest in view of their light-dependent torsional reorganization around the pi-conjugated backbone, which determines peculiar light-emitting properties. Motivated by the…

We apply the computational methodology of phase retrieval to the problem of folding heteropolymers. The ground state fold of the polymer is defined by the intersection of two sets in the configuration space of its constituent monomers: a…

For the past twenty years, Matrix Product States (MPS) have been widely used in solid state physics to approximate the ground state of one-dimensional spin chains. In this paper, we study homogeneous MPS (hMPS), or MPS constructed via…

We present a Hamiltonian formulation for the linearized Vlasov-Maxwell system with a Maxwellian background distribution function. We discuss the geometric properties of the model at the continuous level, and how to discretize the model in…

Density matrix renormalization group (DMRG) is one of the most powerful numerical methods available for many-body systems. In this work, we develop a perturbation theory of DMRG (PT-DMRG) to largely increase its accuracy in an extremely…

Most widely used machine learned (ML) potentials for condensed phase applications rely on many-body permutationally invariant polynomial (PIP) or atom-centered neural networks (NN). However, these approaches often lack chemical…

Matrix product states (MPSs) and matrix product operators (MPOs) allow an alternative formulation of the density matrix renormalization group algorithm introduced by White. Here, we describe how non-abelian spin symmetry can be exploited in…

This work presents a comparative study of new and existing optimization and diagonalization methods for solving time-independent partial differential equations (PDEs) using matrix product states (MPS) in the quantized tensor-train formalism…

In this article, we investigate the numerical and theoretical aspects of the coupled-cluster method tailored by matrix-product states. We investigate chemical properties of the used method, such as energy size extensivity and the…

The modified Gram-Schmidt (MGS) orthogonalization is one of the most well-used algorithms for computing the thin QR factorization. MGS can be straightforwardly extended to a non-standard inner product with respect to a symmetric positive…

We present matrix-product state (MPS) based band Lanczos method as solver for quantum cluster methods such as the variational cluster approximation. While a na\"ive implementation of MPS as cluster solver would barely improve its range of…