Related papers: Accurate, full-dimensional computations of thousan…
The difficulty to simulate the dynamics of open quantum systems resides in their coupling to many-body reservoirs with exponentially large Hilbert space. Applying a tensor network approach in the time domain, we demonstrate that effective…
Vibrational spectroscopy is an indispensable analytical tool that provides structural fingerprints for molecules, solids, and interfaces thereof. This study introduces THeSeuSS (THz Spectra Simulations Software) - an automated computational…
In this study, we introduce a novel family of tensor networks, termed constrained matrix product states (MPS), designed to incorporate exactly arbitrary discrete linear constraints, including inequalities, into sparse block structures.…
We present a technique to compute the microcanonical thermodynamical properties of a manybody quantum system using tensor networks. The Density Of States (DOS), and more general spectral properties, are evaluated by means of a…
Predictive simulation of vibrational spectra of complex condensed-phase and interface systems with thousands of degrees of freedom has long been a challenging task of modern condensed matter theory. In this work, fourth-generation…
Given two or more Deep Neural Networks (DNNs) with the same or similar architectures, and trained on the same dataset, but trained with different solvers, parameters, hyper-parameters, regularization, etc., can we predict which DNN will…
Quantum Recurrent Neural Networks (QRNNs) are robust candidates for modelling and predicting future values in multivariate time series. However, the effective implementation of some QRNN models is limited by the need for mid-circuit…
Tensor Network States are ans\"atze for the efficient description of quantum many-body systems. Their success for one dimensional problems, together with the fact that they do not suffer from the sign problem and can address the simulation…
Predicting the dynamics of turbulent fluid flows has long been a central goal of science and engineering. Yet, even with modern computing technology, accurate simulation of all but the simplest turbulent flow-fields remains impossible: the…
Using machine learning, we explore the utility of various deep neural networks (NN) when applied to high harmonic generation (HHG) scenarios. First, we train the NNs to predict the time-dependent dipole and spectra of HHG emission from…
Vibrational spectroscopy is a key technique to elucidate microscopic structure and dynamics. Without the aid of theoretical approaches, it is however, often difficult to understand such spectra at a microscopic level. Ab initio molecular…
Tensor network algorithms can efficiently simulate complex quantum many-body systems by utilizing knowledge of their structure and entanglement. These methodologies have been adapted recently for solving the Navier-Stokes equations, which…
A key challenge for molecular dynamics simulations is efficient exploration of free energy landscapes over relevant collective variables (CV). Common methods for enhancing sampling become prohibitively inefficient beyond only a few CVs; in…
TENSO is a versatile and powerful open-source software package for numerically exact simulations of the dynamics of quantum systems immersed in structured thermal environments. It is based on a tree tensor network decomposition of the…
Many problems in computational neuroscience, neuroinformatics, pattern/image recognition, signal processing and machine learning generate massive amounts of multidimensional data with multiple aspects and high dimensionality. Tensors (i.e.,…
A real-space formalism for density-functional perturbation theory (DFPT) is derived and applied for the computation of harmonic vibrational properties in molecules and solids. The practical implementation using numeric atom-centered…
Within the domain of Computational Fluid Dynamics, Direct Numerical Simulation (DNS) is used to obtain highly accurate numerical solutions for fluid flows. However, this approach for numerically solving the Navier-Stokes equations is…
We present an efficient implementation of the Density Matrix Renormalization Group (DMRG) algorithm that includes an optimal ordering of the proton and neutron orbitals and an efficient expansion of the active space utilizing various…
We introduce the transcorrelated Density Matrix Renormalization Group (tcDMRG) theory for the efficient approximation of the energy for strongly correlated systems. tcDMRG encodes the wave function as a product of a fixed Jastrow or…
Molecular dynamics (MD) simulation, which is considered an important tool for studying physical and chemical processes at the atomic scale, requires accurate calculations of energies and forces. Although reliable energies and forces can be…