Finding a low-rank approximation for the two-electron integral (ERI) tensor is a crucial step towards reducing the computational cost of many-body electronic structure methods. In recent years, a range of new tensor factorization techniques, like the so-called tensor-hypercontraction (THC) approach, have been developed to achieve this goal. Unfortunately, a systematic comparison of accuracy and efficiency of different THC construction algorithms is missing. In this work, we address this gap by benchmarking these techniques across a wide range of molecular systems. In addition to offering useful insights into the advantages and disadvantages of the different techniques, we provide reference implementations in the newly developed open-source library, PyTHC.
Second-order Moller--Plesset perturbation theory (MP2) is one of the simplest correlated wave-function methods, but its conventional $O(N^5)$ cost limits its application to large systems. Stochastic tensor contraction (STC) has recently appeared as a general technique to evaluate high-order tensor contractions in quant...
Molecular properties govern how molecules interact with one another or external fields. Accurate molecular properties are essential for constructing intermolecular interaction models, and to achieve high accuracy we need to go beyond leading-order (dipolar) terms. This work presents CCSD(T) references for 73 small non-...
Machine-learning interatomic potentials have become indispensable tools in atomistic simulations. The most popular models rely heavily on physical priors, such as locality, smoothness and symmetry, that are assumed to improve the accuracy and transferability of the trained models. However, recent evidence suggests that...
Filippo Bigi, M. Domina, Maximilian L. Ach et al.· 0 citations
The efficiency of the multi-configuration time-dependent Hartree (MCTDH) method depends critically on the availability of a compact sum-of-products (SOP) representation of the potential energy surface (PES). For medium- and high-dimensional molecular systems, conventional SOP representations often contain thousands of...
Load balancing a staggered grid with ALL is found to be significantly faster than load balancing an irregular grid with the bisectioning method of LAMMPS, but the communication costs during a regular timestep are lower for the irregular grid of domains, as a lower surface-by-volume ratio of the domains is reached.
Machine-learned interatomic potentials extend atomistic simulations beyond the length- and timescales accessible to electronic-structure methods. However, the computational cost of equivariant architectures limits the local correlations they can represent in practice and therefore their achievable accuracy. Here we int...
V. Zaverkin, P. Goodarzi, S. Sukhomlinov et al.· 0 citations
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