BeBoSy: Behavior Examples Meet Bounded Synthesis

Chivilikhin, Daniil; Zakirzyanov, Ilya; Ulyantsev, Vladimir

doi:10.1109/access.2021.3057823

Cited by 2 publications

(2 citation statements)

References 24 publications

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“…BeH 2 has been a popular testing molecule in multiple pieces of literature proposing ground-state VQE implementations. ,− Thus, we chose the colinear gaseous form with Be–H bond length at 1.3264 Å as a target system to demonstrate the possibility of optimizing basis sets for ground-state VQE computation of molecular systems. We optimized the exponent and contraction coefficients to arrive at an atom-centered optimized STO-3G (STO-3G-ECopt).…”

Section: Example Ii: Preparing the Initial State For Ground-state Vqe...mentioning

confidence: 99%

Basis Set Generation and Optimization in the NISQ Era with Quiqbox.jl

Wang,

Whitfield

2023

J. Chem. Theory Comput.

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In the noisy intermediate-scale quantum era, ab initio computation of electronic structure problems has become one of the major benchmarks for identifying the boundary between classical and quantum computational power. Basis sets play a key role in the electronic structure methods implemented on both classical and quantum devices. To investigate the consequences of single-particle basis sets, we propose a framework for more customizable basis set generation and optimization. This framework allows composite basis sets to go beyond typical basis set frameworks, such as atomic basis sets, by introducing the concept of mixed-contracted Gaussiantype orbitals. These basis set generations set the stage for more flexible variational optimization of basis set parameters. To realize this framework, we have developed an open-source software package named "Quiqbox" in the Julia programming language. We demonstrate various examples of using Quiqbox for basis set optimization and generation, ranging from optimizing atomic basis sets on the Hartree− Fock level, preparing the initial state for variational quantum eigensolver computation, and constructing basis sets with completely delocalized orbitals. We also include various benchmarks of Quiqbox for basis set optimization and ab initial electronic structure computation.

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Section: Example Ii: Preparing the Initial State For Ground-state Vqe...mentioning

confidence: 99%

Basis Set Generation and Optimization in the NISQ Era with Quiqbox.jl

Wang,

Whitfield

2023

J. Chem. Theory Comput.

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“…More recently, the development of emerging quantum chemical calculations (QCC) methods has further amplified the significance of large-scale exact FCI. The advent of noisy intermediate-scale quantum computers has driven the development of quantum computing-based methods such as the variational quantum eigensolver (VQE) and quantum Monte Carlo (QMC). − These methods have demonstrated superior accuracy compared to traditional QCC methods, such as coupled-cluster singles and doubles with perturbative triples [CCSD(T)] in some cases. However, the exact FCI energies necessary for their accuracy evaluation are lacking, even for relatively large molecules such as C 3 H 6 /STO-3G …”

Section: Introductionmentioning

confidence: 99%

Distributed Implementation of Full Configuration Interaction for One Trillion Determinants

Gao,

Imamura,

Kasagi

et al. 2024

J. Chem. Theory Comput.

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Full configuration interaction (FCI) can provide an exact molecular ground-state energy within a given basis set and serve as a benchmark for approximate methods in quantum chemical calculations, including the emerging variational quantum eigensolver. However, its exponential computational and memory requirements easily exceed the capability of a single server and limit its applicability to large molecules. In this paper, we present a distributed FCI implementation employing a hybrid parallelization scheme with multithreading and multiprocessing to expand FCI's applicability. We optimize this scheme to minimize the bottlenecks arising from interprocess communications and interthread data management. Our implementation achieves higher scalability than the naive combination of prior works and successfully calculates the exact energy of C 3 H 8 /STO-3G with 1.31 trillion determinants, which is the largest FCI calculation to the best of our knowledge. Furthermore, we provide a comprehensive list of FCI results with 136 combinations of molecules and basis sets for future evaluation and development of approximate methods.

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BeBoSy: Behavior Examples Meet Bounded Synthesis

Cited by 2 publications

References 24 publications

Basis Set Generation and Optimization in the NISQ Era with Quiqbox.jl

Basis Set Generation and Optimization in the NISQ Era with Quiqbox.jl

Distributed Implementation of Full Configuration Interaction for One Trillion Determinants

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