Related papers: Replica exchange molecular dynamics optimization o…
The replica exchange method is a powerful tool for overcoming slow relaxation in molecular simulations, but its efficiency depends strongly on the choice of the number and interval of replicas and their exchange probabilities. Here, we…
We develop a novel method of replica-exchange molecular dynamics (REMD) simulation, mass-scaling REMD (MSREMD) method, which improves trajectory accuracy at high temperatures, and thereby contributes to numerical stability. In addition, the…
Tensor networks, such as matrix product states (MPS) and tree tensor network states (TTNS), are powerful ans\"atze for simulating quantum dynamics. While both ans\"atze are theoretically exact in the limit of large bond dimensions, [J.…
Tensor network states are an indispensable tool for the simulation of strongly correlated quantum many-body systems. In recent years, tree tensor network states (TTNS) have been successfully used for two-dimensional systems and to benchmark…
Open many-body quantum systems play an important role in quantum optics and condensed-matter physics, and capture phenomena like transport, interplay between Hamiltonian and incoherent dynamics, and topological order generated by…
The interplay of quantum and classical simulation and the delicate divide between them is in the focus of massively parallelized tensor network state (TNS) algorithms designed for high performance computing (HPC). In this contribution, we…
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…
Nested sampling (NS) has emerged as a powerful tool for exploring thermodynamic properties in materials science. However, its efficiency is often hindered by the limitations of Markov chain Monte Carlo (MCMC) sampling. In strongly…
Over the last decade tensor network states (TNS) have emerged as a powerful tool for the study of quantum many body systems. The matrix product states (MPS) are one particular class of TNS and are used for the simulation of…
The widespread popularity of replica exchange and expanded ensemble algorithms for simulating complex molecular systems in chemistry and biophysics has generated much interest in enhancing phase space mixing of these protocols, thus…
We propose a generalized Lanczos method to generate the many-body basis states of quantum lattice models using tensor-network states (TNS). The ground-state wave function is represented as a linear superposition composed from a set of TNS…
Tensor product state (TPS) based methods are powerful tools to efficiently simulate quantum many-body systems in and out of equilibrium. In particular, the one-dimensional matrix-product (MPS) formalism is by now an established tool in…
In the replica-exchange molecular dynamics method, where constant-temperature molecular dynamics simulations are performed in each replica, one usually rescales the momentum of each particle after replica exchange. This rescaling method had…
Tensor networks are used to efficiently approximate states of strongly-correlated quantum many-body systems. More generally, tensor network approximations may allow to reduce the costs for operating on an order-$N$ tensor from exponential…
In this short note we sketch the statistical physics framework of the replica exchange technique when applied to molecular dynamics simulations. In particular, we draw attention to generalized move sets that allow a variety of optimizations…
Simulating quantum many-body systems (QMBS) is one of the long-standing, highly non-trivial challenges in condensed matter physics and quantum information due to the exponentially growing size of the system's Hilbert space. To date, tensor…
Efficient methods to access the entanglement of a quantum many-body state, where the complexity generally scales exponentially with the system size $N$, have long a concern. Here we propose the Schmidt tensor network state (Schmidt TNS)…
We investigate quantum algorithms derived from tensor networks to simulate the static and dynamic properties of quantum many-body systems. Using a sequentially prepared quantum circuit representation of a matrix product state (MPS) that we…
The term Tensor Network States (TNS) refers to a number of families of states that represent different ans\"atze for the efficient description of the state of a quantum many-body system. Matrix Product States (MPS) are one particular case…
Towards the efficient simulation of near-term quantum devices using tensor network states, we introduce an improved real-space parallelizable matrix-product state (MPS) compression method. This method enables efficient compression of all…