Toward generalized tensor algebra for ab initio quantum chemistry methods

Mutlu, Erdal; Kowalski, Karol; Krishnamoorthy, Sriram

doi:10.1145/3315454.3329958

Cited by 13 publications

(15 citation statements)

References 21 publications

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“…The Tensor Algebra for Many-body Methods (TAMM) library 63 provides such an infrastructure to achieve a scalable performance-portable implementation of key many-body methods on exascale supercomputing platforms. Briefly speaking, the TAMM infrastructure is flexible in allowing the user to specify and manipulate tensor distribution, memory management, and scheduling of tensor operations, and supporting full complex and complex-real mixed operations on tensors that is mainly driven by the GFCC developments (the imaginary broadening in Eq.…”

Section: Tensor Algebra For Many-body Methodsmentioning

confidence: 99%

GFCCLib: Scalable and Efficient Coupled-Cluster Green's Function Library for Accurately Tackling Many Body Electronic Structure Problems

Peng,

Panyala,

Kowalski

et al. 2020

Preprint

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Coupled-cluster Green's function (GFCC) calculation has drawn much attention in the recent years for targeting the molecular and material electronic structure problems from a many-body perspective in a systematically improvable way. However, GFCC calculations on scientific computing clusters usually suffer from expensive higher dimensional tensor contractions in the complex space, expensive inter-process communication, and severe load imbalance, which limits it's routine use for tackling electronic structure problems. Here we present a numerical library prototype that is specifically designed for large-scale GFCC calculations. The design of the library is focused on a systematically optimal computing strategy to improve its scalability and efficiency.The performance of the library is demonstrated by the relevant profiling analysis of running GFCC calculations on remote giant computing clusters. The capability of the library is highlighted by computing a wide near valence band of a fullerene C60 molecule for the first time at the GFCCSD level that shows excellent agreement with the experimental spectrum.

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Section: Tensor Algebra For Many-body Methodsmentioning

confidence: 99%

GFCCLib: Scalable and Efficient Coupled-Cluster Green's Function Library for Accurately Tackling Many Body Electronic Structure Problems

Peng,

Panyala,

Kowalski

et al. 2020

Preprint

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“…Finally, all queued operations are executed using the execution context on a distributed system. The tensor operations, as well as the operations over the index spaces, are formally described in our previous work [21]. The syntax for expressing operations shown in lines 13-15 also indicate the productivity benefits that can be obtained by using TAMM.…”

Section: Tensor Algebra Operations In Tammmentioning

confidence: 99%

TAMM: Tensor Algebra for Many-body Methods

Mutlu¹,

Panyala²,

Gawande³

et al. 2022

Preprint

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Tensor contraction operations in computational chemistry consume significant fractions of computing time on large-scale computing platforms. The widespread use of tensor contractions between large multi-dimensional tensors in describing electronic structure theory has motivated the development of multiple tensor algebra frameworks targeting heterogeneous computing platforms. In this paper, we present Tensor Algebra for Many-body Methods (TAMM), a framework for productive and performance-portable development of scalable computational chemistry methods. The TAMM framework decouples the specification of the computation and the execution of these operations on available high-performance computing systems. With this design choice, the scientific application developers (domain scientists) can focus on the algorithmic requirements using the tensor algebra interface provided by TAMM whereas high-performance computing developers can focus on various optimizations on the underlying constructs such as efficient data distribution, optimized scheduling algorithms, efficient use of intra-node resources (e.g., GPUs). The modular structure of TAMM allows it to be extended to support different hardware architectures and incorporate new algorithmic advances. We describe the TAMM framework and our approach to sustainable development of tensor contraction-based methods in computational chemistry applications. We present case studies that highlight the ease of use as well as the performance and productivity gains compared to other implementations.

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“…The tensor data distribution, memory management, and parallel runtime scheduling are dealt with inside the kernel through invoking external vendor libraries. Specifically, the kernel, which can also be viewed as an independent tensor algebra library for many-body methods 74 , is implemented using Global Arrays (GA) [76][77][78] and message passing interface (MPI) targeting high-performance parallelization on distributed memory platforms. Here, the kernel API directly takes the distributed block-sparse tensors and decomposes the contractions into a set of dependent operations that are then passed to a backend for scheduling and execution.…”

Section: B Numerical Approaches For Computing Ccgfmentioning

confidence: 99%

Coupled cluster Green's function-Past, Present, and Future

Peng,

Bauman,

Gulania

et al. 2021

Preprint

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Coupled cluster Green's function (CCGF) approach has drawn much attention in recent years for targeting the molecular and material electronic structure problems from a many-body perspective in a systematically improvable way. Here, we will present a brief review of the history of how the Green's function method evolved with the wavefunction, early and recent development of CCGF theory, and more recently scalable CCGF software development. We will highlight some of the recent applications of CCGF approach and propose some potential applications that would emerge in the near future.

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Toward generalized tensor algebra for ab initio quantum chemistry methods

Cited by 13 publications

References 21 publications

GFCCLib: Scalable and Efficient Coupled-Cluster Green's Function Library for Accurately Tackling Many Body Electronic Structure Problems

GFCCLib: Scalable and Efficient Coupled-Cluster Green's Function Library for Accurately Tackling Many Body Electronic Structure Problems

TAMM: Tensor Algebra for Many-body Methods

Coupled cluster Green's function-Past, Present, and Future

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