相关论文: Compression of the electron repulsion integral ten…

Tensors provide a robust framework for managing high-dimensional data. Consequently, tensor analysis has emerged as an active research area in various domains, including machine learning, signal processing, computer vision, graph analysis,…

We build a new mathematical model of shape optimization for maximizing ionic concentration governed by the multi-physical coupling steady-state Poisson-Nernst-Planck system. Shape sensitivity analysis is performed to obtain the Eulerian…

Sparse tensor decomposition and completion are common in numerous applications, ranging from machine learning to computational quantum chemistry. Typically, the main bottleneck in optimization of these models are contractions of a single…

We present the Electronic Tensor Reconstruction Algorithm (ELECTRA) - an equivariant model for predicting electronic charge densities using floating orbitals. Floating orbitals are a long-standing concept in the quantum chemistry community…

The method of McCurdy, Baertschy, and Rescigno, J. Phys. B, 37, R137 (2004) is generalized to obtain a straightforward, surprisingly accurate, and scalable numerical representation for calculating the electronic wave functions of molecules.…

Efficient probabilistic inference by variable elimination in graphical models requires an optimal elimination order. However, finding an optimal order is a challenging combinatorial optimisation problem for models with a large number of…

We generalize the interpolative separable density fitting (ISDF) method, used for compressing the four-index electron repulsion integral (ERI) tensor, to incorporate adaptive real space grids for potentially highly localized single-particle…

In the tensor-network framework, the expectation values of two-dimensional quantum states are evaluated by contracting a double-layer tensor network constructed from initial and final tensor-network states. The computational cost of…

We present a new lossy compressor for discrete-valued sources. For coding a sequence $x^n$, the encoder starts by assigning a certain cost to each possible reconstruction sequence. It then finds the one that minimizes this cost and…

We propose Riemannian preconditioned algorithms for the tensor completion problem via tensor ring decomposition. A new Riemannian metric is developed on the product space of the mode-2 unfolding matrices of the core tensors in tensor ring…

A theory is presented for a novel recursion method for O(N) ab initio tight-binding calculations. A long-standing problem of generalizing the recursion method to a non-orthogonal basis, which is a crucial step to make the recursion method…

This work proposes the extended functional tensor train (EFTT) format for compressing and working with multivariate functions on tensor product domains. Our compression algorithm combines tensorized Chebyshev interpolation with a low-rank…

We present an $\epsilon$-bounded compression method for unit-norm embeddings that achieves 1.5$\times$ compression, 25% better than the best prior lossless method. The method exploits that spherical coordinates of high-dimensional unit…

We describe a simple, black-box compression format for tensors with a multiscale structure. By representing the tensor as a sum of compressed tensors defined on increasingly coarse grids, we capture low-rank structures on each grid-scale,…

We present a new lossy compressor for discrete sources. For coding a source sequence $x^n$, the encoder starts by assigning a certain cost to each reconstruction sequence. It then finds the reconstruction that minimizes this cost and…

We describe an algorithm to reduce the cost of auxiliary-field quantum Monte Carlo (AFQMC) calculations for the electronic structure problem. The technique uses a nested low-rank factorization of the electron repulsion integral (ERI). While…

In large-scale quantum-chemical calculations the electron-repulsion integral (ERI) tensor rapidly becomes the bottleneck in terms of memory and disk space. When an external finite magnetic field is employed, this problem becomes even more…

Using the strong coupling diagram technique, we study the one-band repulsive Hubbard model on a two-dimensional square lattice in a wide range of chemical potentials $\mu$. Infinite sequences of diagrams describing interactions of electrons…

We introduce efficient solutions to optimize the cost of tree-like tensor network state method calculations when an expensive GPU-accelerated hardware is utilized. By supporting a main powerful compute node with additional auxiliary, but…

This work proposes an efficient numerical approach for compressing a high-dimensional discrete distribution function into a non-negative tensor train (NTT) format. The two settings we consider are variational inference and density…