Related papers: Computing vibrational eigenstates with tree tensor…

We present an approach to numerical homogenization of the elastic response of microstructures. Our work uses deep neural network representations trained on data obtained from direct numerical simulation (DNS) of martensitic phase…

The multi-layer multi-configurational time-dependent Hartree (MCTDH) in optimized second quantization representation (oSQR) approach combines the tensor contraction scheme of the multi-layer MCTDH approach with the use of an optimized…

Binary neural networks (BNNs) have been widely adopted to reduce the computational cost and memory storage on edge-computing devices by using one-bit representation for activations and weights. However, as neural networks become…

We combine density-functional tight-binding (DFTB) with deep tensor neural networks (DTNN) to maximize the strengths of both approaches in predicting structural, energetic, and vibrational molecular properties. The DTNN is used to learn a…

Despite vibrational properties being critical for the ab initio prediction of the finite temperature stability and transport properties of solids, their inclusion in ab initio materials repositories has been hindered by expensive…

Tree tensor networks (TTNs) are widely used in low-rank approximation and quantum many-body simulation. In this work, we present a formal analysis of the differential geometry underlying TTNs. Building on this foundation, we develop…

Tensor networks states allow to find the low energy states of local lattice Hamiltonians through variational optimization. Recently, a construction of such states in the continuum was put forward, providing a first step towards the goal of…

We present a machine learning (ML) method for efficient computation of vibrational thermal expectation values of physical properties from first principles. Our approach is based on the non-perturbative frozen phonon formulation in which…

The hierarchical equations of motion (HEOM) method is a numerically exact open quantum system dynamics approach. The method is rooted in an exponential expansion of the bath correlation function, which in essence strategically reshapes a…

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 case of TNS and are used for the simulation of 1+1 dimensional…

We introduce compositional tensor trains (CTTs) for the approximation of multivariate functions, a class of models obtained by composing low-rank functions in the tensor-train format. This format can encode standard approximation tools,…

Tensor networks are a compressed format for multi-dimensional data. One-dimensional tensor networks -- often referred to as tensor trains (TT) or matrix product states (MPS) -- are increasingly being used as a numerical ansatz for continuum…

Real-world physical systems, like composite materials and porous media, exhibit complex heterogeneities and multiscale nature, posing significant computational challenges. Computational homogenization is useful for predicting macroscopic…

We propose the entanglement bipartitioning approach to design an optimal network structure of the tree-tensor-network (TTN) for quantum many-body systems. Given an exact ground-state wavefunction, we perform sequential bipartitioning of…

We present a tree-tensor-network-state (TTNS) method study of the ionic-neutral curve crossing of LiF. For this ansatz, the long-range correlation deviates from the mean-field value polynomially with distance, thus for quantum chemical…

The simplest Tree-Tensor-States (TTS) respecting the Parity and the Time-Reversal symmetries are studied in order to describe the ground states of Long-Ranged Quantum Spin Chains with or without disorder. Explicit formulas are given for the…

Quantization of weights of deep neural networks (DNN) has proven to be an effective solution for the purpose of implementing DNNs on edge devices such as mobiles, ASICs and FPGAs, because they have no sufficient resources to support…

Tensor network methods are powerful tools for studying quantum many-body systems. In this paper, we investigate the emergent statistical properties of random high-dimensional tensor-network states and the trainability of variational tensor…

The tensor network states (TNS) methods combined with Monte Carlo (MC) techniques have been proved a powerful algorithm for simulating quantum many-body systems. However, because the ground state energy is a highly non-linear function of…

Projected entangled-pair states (PEPS) have become a powerful tool for studying quantum many-body systems in the condensed matter and quantum materials context, particularly with advances in variational energy optimization methods. A key…