相关论文: Matrix Product Approach to Conjugated Polymers

We solve the nonequilibrium dynamical mean-field theory (DMFT) using matrix product states (MPS). This allows us to treat much larger bath sizes and by that reach substantially longer times (factor $\sim$ 2 -- 3) than with exact…

We present a new variational method, based on the matrix product operator (MPO) ansatz, for finding the steady state of dissipative quantum chains governed by master equations of the Lindblad form. Instead of requiring an accurate…

A generalization of matrix product states (MPS) is introduced which is suitable for describing interacting quantum systems in two and three dimensions. These scale-renormalized matrix-product states (SR-MPS) are based on a course-graining…

Distributed point charge models (DCM) and their minimal variants (MDCM) have been integrated with tools widely used for condensed-phase simulations, including a virial-based barostat and a slow-growth algorithm for thermodynamic…

We present a general method for simulating lattice gauge theories in low dimensions using infinite matrix product states (iMPS). A central challenge in Hamiltonian formulations of gauge theories is the unbounded local Hilbert space…

This paper reveals the intrinsic structure of Matrix Product States (MPS) by establishing their deep connection to entangled hidden Markov models (EHMMs). It is demonstrated that a significant class of MPS can be derived as the outcomes of…

We investigate the use of matrix product states (MPS) to approximate ground states of critical quantum spin chains with periodic boundary conditions (PBC). We identify two regimes in the (N,D) parameter plane, where N is the size of the…

We develop a Machine Learning Inversion method for analyzing scattering functions of mechanically driven polymers and extracting the corresponding feature parameters, which include energy parameters and conformation variables. The polymer…

The density matrix renormalization group (DMRG) method introduced by White for the study of strongly interacting electron systems is reviewed; the method is variational and considers a system of localized electrons as the union of two…

The Gutzwiller variational wavefunction (GVW) is commonly employed to capture correlation effects in condensed matter systems such as ferromagnets, ultracold bosonic gases, correlated superconductors, etc. By noticing that the…

Lattice models consisting of high-dimensional local degrees of freedom without global particle-number conservation constitute an important problem class in the field of strongly correlated quantum many-body systems. For instance, they are…

Matrix Product States (MPS), also known as Tensor Train (TT) decomposition in mathematics, has been proposed originally for describing an (especially one-dimensional) quantum system, and recently has found applications in various…

Multi-component polymer systems are of interest in organic photovoltaic and drug delivery applications, among others where diverse morphologies influence performance. An improved understanding of morphology classification, driven by…

We describe a simple method to find the ground state energy without calculating the expectation value of the Hamiltonian in the time-evolving block decimation algorithm with tensor network states. For example, we consider quantum…

Molecular dynamics simulations are an invaluable tool in numerous scientific fields. However, the ubiquitous classical force fields cannot describe reactive systems, and quantum molecular dynamics are too computationally demanding to treat…

This paper introduces matrix product state (MPS) decomposition as a new and systematic method to compress multidimensional data represented by higher-order tensors. It solves two major bottlenecks in tensor compression: computation and…

We have carried out Density Matrix Renormalization Group (DMRG) calculations on the ground state of long polyacene oligomers within a Pariser-Parr-Pople (PPP) Hamiltonian. The PPP model includes long-range electron correlations which are…

We demonstrate how an iterative method for potential inversion from distribution functions developed for simple liquid systems can be generalized to polymer systems. It uses the differences in the potentials of mean force between the…

We investigate an application of a mathematically robust minimization method -- the gradient method -- to the consistencization problem of a pairwise comparisons (PC) matrix. Our approach sheds new light on the notion of a priority vector…

Fractional polynomials are widely used for dose-response modelling, and recent Bayesian fractional polynomial work has renewed interest in this finite model class. We propose PMM-FP, a frequentist extension of Kunchenko's polynomial…