DIESEL‐MP2: A new program to perform large‐scale multireference‐MP2 computations

Musch, Patrick W.; Engels, Bernd

doi:10.1002/jcc.20416

Cited by 4 publications

(4 citation statements)

References 45 publications

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“…The most iconic example of this move toward parallel-friendly methods is the recently developed full configuration interaction quantum Monte Carlo (FCIQMC) method by Alavi and co-workers . FCIQMC can be interpreted as a Monte Carlo equivalent of older selected configuration interaction (sCI) algorithms, ,,− such as CIPSI (Configuration Interaction using a Perturbative Selection made Iteratively), that are iterative and thus a priori not well adapted to massively parallel architecture. As we see here, things turn out differently, and the focus of the present article is to show that sCI methods can be made efficient on modern massively parallel supercomputers.…”

Section: Introductionmentioning

confidence: 99%

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

Garniron

Applencourt

Gasperich

et al. 2019

J. Chem. Theory Comput.

152

147

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Quantum chemistry is a discipline which relies heavily on very expensive numerical computations. The scaling of correlated wave function methods lies, in their standard implementation, between and , where N is proportional to the system size. Therefore, performing accurate calculations on chemically meaningful systems requires (i) approximations that can lower the computational scaling and (ii) efficient implementations that take advantage of modern massively parallel architectures. 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 multireference 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 methodological freedom. 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.

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Section: Introductionmentioning

confidence: 99%

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

Garniron

Applencourt

Gasperich

et al. 2019

J. Chem. Theory Comput.

152

147

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“…The barycentric approximation simplifies the problem, avoiding the solution of large-scale linear equation systems. , In the Epstein-Nesbet partition, the unperturbed Hamiltonian is conveniently defined through a diagonal projected Hamiltonian so that both the CI states and the CSFs belonging to the FOIS are eigenvectors of H 0 EN . Although in the above equation the sum over K is formally on all the eigenvalues of the projected Hamiltonian, in practical cases the sum can be restricted to the computed zero-order states.…”

Section: Theoretical Background and Technical Aspectsmentioning

confidence: 99%

“…The barycentric approximation simplifies the problem, avoiding the solution of large-scale linear equation systems. 31,32 In the Epstein-Nesbet partition, the unperturbed Hamiltonian is conveniently defined through a diagonal projected Hamiltonian…”

Section: ■ Introductionmentioning

confidence: 99%

BALOO: A Fast and Versatile Code for Accurate Multireference Variational/Perturbative Calculations

Cacelli

Ferretti

Prampolini

et al. 2015

J. Chem. Theory Comput.

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We present the new BALOO package for performing multireference variational/perturbative computations for medium- to large-size systems. To this end we have introduced a number of conceptual and technical improvements including full parallelization of the code, use and manipulation of a large panel of reference orbitals, implementation of diagrammatic perturbation treatment, and computation of properties by density matrix perturbed to the first-order. A number of test cases are analyzed with special reference to electronic transitions and magnetic properties to show the versatility, effectiveness, and accuracy of BALOO.

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“…Some authors 30,39 make explicit their design decision to target problems with a certain number of atoms and basis functions, and from that derive which data structures can be replicated on each node and which must be distributed. Some 38,39,36,42 build in the capability to store certain data structures on disk, as was customary for serial implementations. On clusters of PCs, where each node has a local disk, this works quite well, but on high-end systems, like the SP4, with a parallel file system, like GPFS, the resulting I/O can cause a performance bottleneck.…”

Section: Review Of Parallel Implementationsmentioning

confidence: 99%

Parallel implementation of electronic structure energy, gradient, and Hessian calculations

Lotrich

Flocke

Ponton

et al. 2008

The Journal of Chemical Physics

157

124

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ACES III is a newly written program in which the computationally demanding components of the computational chemistry code ACES II [J. F. Stanton et al., Int. J. Quantum Chem. 526, 879 (1992); [ACES II program system, University of Florida, 1994] have been redesigned and implemented in parallel. The high-level algorithms include Hartree-Fock (HF) self-consistent field (SCF), second-order many-body perturbation theory [MBPT(2)] energy, gradient, and Hessian, and coupled cluster singles, doubles, and perturbative triples [CCSD(T)] energy and gradient. For SCF, MBPT(2), and CCSD(T), both restricted HF and unrestricted HF reference wave functions are available. For MBPT(2) gradients and Hessians, a restricted open-shell HF reference is also supported. The methods are programed in a special language designed for the parallelization project. The language is called super instruction assembly language (SIAL). The design uses an extreme form of object-oriented programing. All compute intensive operations, such as tensor contractions and diagonalizations, all communication operations, and all input-output operations are handled by a parallel program written in C and FORTRAN 77. This parallel program, called the super instruction processor (SIP), interprets and executes the SIAL program. By separating the algorithmic complexity (in SIAL) from the complexities of execution on computer hardware (in SIP), a software system is created that allows for very effective optimization and tuning on different hardware architectures with quite manageable effort.

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DIESEL‐MP2: A new program to perform large‐scale multireference‐MP2 computations

Cited by 4 publications

References 45 publications

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

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

BALOO: A Fast and Versatile Code for Accurate Multireference Variational/Perturbative Calculations

Parallel implementation of electronic structure energy, gradient, and Hessian calculations

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