<i>Compressing</i> the Four-Index Two-Electron Repulsion Integral Matrix using the Resolution-of-the-Identity Approximation Combined with the <i>Rank Factorization Approximation</i>

Pham, Buu Q.; Gordon, Mark S.

doi:10.1021/acs.jctc.8b01256

Cited by 14 publications

(15 citation statements)

References 30 publications

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“…At larger system sizes, the Haswell still has a faster time to solution than the KNL with a continued downward trend. Therefore, system sizes are extended to even larger systems with resolution of the identity MP2 (RI-MP2) , in GAMESS. The lower memory demands of RI-MP2 allow the calculations to be pushed to much larger system sizes of up to ∼1500 basis functions on a single node.…”

Section: Resultsmentioning

confidence: 99%

Electronic Structure Theory Calculations Using Modern Architectures: KNL vs Haswell

Harville

Gordon

2021

J. Chem. Theory Comput.

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The time to solution and parallel efficiency of several commonly used electronic structure methods (Hartree−Fock, density functional theory, second order perturbation theory, resolution of the identity second order perturbation theory, coupled cluster) are evaluated on both the Intel Xeon Haswell and the Intel Xeon Phi Knights Landing (KNL) architectures. The Haswell completes the benchmark calculations with a faster time to solution than the KNL for all molecules and methods tested. While the Haswell exhibits an average speedup of at least 3.5 relative to the KNL for all nonthreaded computations, the KNL has a better parallel efficiency than the Haswell with increasing core counts. The architectures are further tested using a more computationally costly coupled cluster method on a transition state reaction. The Haswell appears to be the best choice to minimize the time to solution, though for very large systems and high levels of theory that require memory intensive processes the superior memory hierarchy and larger on node memory of the KNL can make it a better choice. These results are used to showcase aspects of novel architectures that will increase efficiency for quantum chemistry applications.

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Section: Resultsmentioning

confidence: 99%

Electronic Structure Theory Calculations Using Modern Architectures: KNL vs Haswell

Harville

Gordon

2021

J. Chem. Theory Comput.

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“…In addition to being very costly, this step is hard to parallelize in a distributed way, because it requires multiple collective communications. [79][80][81][82] However, techniques such as density ing (also called the resolution of the identity), [83][84][85] lowrank approximations, [86][87][88][89] or the combination of both 90 are now routinely employed to overcome the computational and storage bo lenecks.…”

Section: B Matrix Elements Of the Hamiltonianmentioning

confidence: 99%

“…e system we chose for these numerical experiments is the benzene molecule C 6 H 6 for which we have performed sCI calculations with the 6-31G* basis set. e frozen-core approximation has been applied and the FCI space that we explore is a CAS (30,90).…”

Section: Speedupmentioning

confidence: 99%

Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs

Garniron¹,

Applencourt²,

Gasperich³

et al. 2019

Preprint

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<div> <div> <div> <p> </p><div> <div> <div> <p>Quantum Package is an open-source programming environment for quantum chemistry specially designed for wave function methods. Its main goal is the development of determinant-driven selected configuration interaction (sCI) methods and multi-reference second-order perturbation theory (PT2). The determinant-driven framework allows the programmer to include any arbitrary set of determinants in the reference space, hence providing greater method- ological freedoms. The sCI method implemented in Quantum Package is based on the CIPSI (Configuration Interaction using a Perturbative Selection made Iteratively) algorithm which complements the variational sCI energy with a PT2 correction. Additional external plugins have been recently added to perform calculations with multireference coupled cluster theory and range-separated density-functional theory. All the programs are developed with the IRPF90 code generator, which simplifies collaborative work and the development of new features. Quantum Package strives to allow easy implementation and experimentation of new methods, while making parallel computation as simple and efficient as possible on modern supercomputer architectures. Currently, the code enables, routinely, to realize runs on roughly 2 000 CPU cores, with tens of millions of determinants in the reference space. Moreover, we have been able to push up to 12 288 cores in order to test its parallel efficiency. In the present manuscript, we also introduce some key new developments: i) a renormalized second-order perturbative correction for efficient extrapolation to the full CI limit, and ii) a stochastic version of the CIPSI selection performed simultaneously to the PT2 calculation at no extra cost. </p> </div> </div> </div> </div> </div> </div>

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Section: Speedupmentioning

confidence: 99%

Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs

Garniron¹,

Applencourt²,

Gasperich³

et al. 2019

Preprint

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TOC graphical abstract antum chemistry is a discipline which relies heavily on very expensive numerical computations. e scaling of correlated wave function methods lies, in their standard implementation, between O(N 5 ) and O(e N ), where N is proportional to the system size. erefore, performing accurate calculations on chemically meaningful systems requires i) approximations that can lower the computational scaling, and ii) e cient implementations that take advantage of modern massively parallel architectures. P is an open-source programming environment for quantum chemistry specially designed for wave function methods. Its main goal is the development of determinantdriven selected con guration interaction (sCI) methods and multi-reference second-order perturbation theory (PT2). e determinant-driven framework allows the programmer to include any arbitrary set of determinants in the reference space, hence providing greater methodological freedom. e sCI method implemented in P is based on the CIPSI (Con guration Interaction using a Perturbative Selection made Iteratively) algorithm which complements the variational sCI energy with a PT2 correction. Additional external plugins have been recently added to perform calculations with multireference coupled cluster theory and range-separated density-functional theory. All the programs are developed with the IRPF90 code generator, which simpli es collaborative work and the development of new features. P strives to allow easy implementation and experimentation of new methods, while making parallel computation as simple and e cient as possible on modern supercomputer architectures. Currently, the code enables, routinely, to realize runs on roughly 2 000 CPU cores, with tens of millions of determinants in the reference space. Moreover, we have been able to push up to 12 288 cores in order to test its parallel e ciency. In the present manuscript, we also introduce some key new developments: i) a renormalized second-order perturbative correction for e cient extrapolation to the full CI limit, and ii) a stochastic version of the CIPSI selection performed simultaneously to the PT2 calculation at no extra cost.

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Compressing the Four-Index Two-Electron Repulsion Integral Matrix using the Resolution-of-the-Identity Approximation Combined with the Rank Factorization Approximation

Cited by 14 publications

References 30 publications

Electronic Structure Theory Calculations Using Modern Architectures: KNL vs Haswell

Electronic Structure Theory Calculations Using Modern Architectures: KNL vs Haswell

Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs

Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs

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