The problem of interoperability: A common data format for quantum chemistry codes

Angeli, Celestino; Bendazzoli, Gian Luigi; Borini, Stefano; Cimiraglia, Renzo; Emerson, Andrew; Evangelisti, Stefano; Maynau, Daniel; Monari, Antonio; Rossi, Elda; Sánchez‐Marín, José; Szalay, Péter G.; Tajti, Attila

doi:10.1002/qua.21387

Cited by 32 publications

(25 citation statements)

References 22 publications

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“…54 The interface between the two codes is done through the Q5Cost formalism. [55][56][57][58] We performed FCI calculations on open linear chains described by a Hubbard Hamiltonian 29 (HubL_n), for an even number n of centers going from 2 to 14. In its simplest form, the Hubbard Hamiltonian is given by…”

Section: A Computational Detailsmentioning

confidence: 99%

The total position-spread tensor: Spin partition

Khatib

Brea

Fertitta

et al. 2015

The Journal of Chemical Physics

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The Total Position Spread (TPS) tensor, defined as the second moment cumulant of the position operator, is a key quantity to describe the mobility of electrons in a molecule or an extended system. In the present investigation, the partition of the TPS tensor according to spin variables is derived and discussed. It is shown that, while the spin-summed TPS gives information on charge mobility, the spin-partitioned TPS tensor becomes a powerful tool that provides information about spin fluctuations. The case of the hydrogen molecule is treated, both analytically, by using a 1s Slater-type orbital, and numerically, at Full Configuration Interaction (FCI) level with a V6Z basis set. It is found that, for very large inter-nuclear distances, the partitioned tensor growths quadratically with the distance in some of the low-lying electronic states. This fact is related to the presence of entanglement in the wave function. Non-dimerized open chains described by a model Hubbard Hamiltonian and linear hydrogen chains H n (n ≥ 2), composed of equally spaced atoms, are also studied at FCI level. The hydrogen systems show the presence of marked maxima for the spin-summed TPS (corresponding to a high charge mobility) when the inter-nuclear distance is about 2 bohrs. This fact can be associated to the presence of a Mott transition occurring in this region. The spin-partitioned TPS tensor, on the other hand, has a quadratical growth at long distances, a fact that corresponds to the high spin mobility in a magnetic system. C 2015 AIP Publishing LLC. [http://dx

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Section: A Computational Detailsmentioning

confidence: 99%

The total position-spread tensor: Spin partition

Khatib

Brea

Fertitta

et al. 2015

The Journal of Chemical Physics

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“…The main procedure of GEN1INT is described in Fig. 3, where we have used the generic Q5Cost library and format [33][34][35] for getting basis sets and coordinates from, in principle, any quantum chemistry program, and outputting the calculated one-electron integrals. The integral package has been interfaced to a development version of the DALTON program [36].…”

Section: Algorithmmentioning

confidence: 99%

GEN1INT: A unified procedure for the evaluation of one‐electron integrals over Gaussian basis functions and their geometric derivatives

Gao

Thorvaldsen

Ruud

2010

Int J of Quantum Chemistry

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ABSTRACT:We propose a unified procedure for evaluating a variety of one-electron integrals and their (arbitrary-order) geometric derivatives by using a generalized one-electron operator, which is formed as the product of four operators: (1) a scalar depending on the displacement of the two basis function centers A and B:The use of Hermite Gaussian functions enables us to evaluate both the integrals and their geometric derivatives on a common footing. This unified computational scheme has been implemented in an open-ended integral package GEN1INT, and interfaced to the DALTON program, using the Q5Cost library to ensure the portability of the code. Operators of the form f (|r − C|) = |r − C| −1 , |r − C| −2 , and Dirac delta function δ(r − C) have been implemented, and improvements in the evaluation of integrals involving the operator |r − C| −2 are proposed. The integral package GEN1INT can compute complicated one-electron property integrals and their arbitrary-order geometric derivatives, and is therefore expected to be a valuable tool when calculating higher order molecular properties, in particular, in combination with a recently proposed open-ended quasi-energy derivative approach (Thorvaldsen et al., J Chem Phys 2008, 129, 214108).

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“…Such level of theory, lower than that of the LSTH (Liu, Sieghban, Truhlar, Horowitz) PES, [22,23] has been chosen to the end of carrying out faster calculations without prejudicing the full exploitation of the capabilities of the simulator and of the potentialities of the segment of EGI grid available to COMPCHEM. In passing, it is worth mentioning that specific work in collaboration with another COST D37 working group was carried out to adopt the de facto Q5Cost standard for AI data collected as q5 files [24] thanks to the use of a specific Dalton/Q5Cost wrapper.…”

Section: The Detailed Calculationsmentioning

confidence: 99%

An extension of the grid empowered molecular simulator to quantum reactive scattering

Rampino¹,

Faginas-Lago²,

Laganá³

et al. 2011

J Comput Chem

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Within the activities of the D37 COST Action, we have further developed the quantum dynamics framework of the grid empowered molecular simulator (GEMS) implemented on the segment of the European grid available to the COMPCHEM (computational chemistry) virtual organization. GEMS does now include in a full ab initio approach, the evaluation of the detailed quantum (both time dependent and time independent) dynamics of small systems starting from the calculation of the electronic structure properties as well as the direct calculation of thermalized properties. Illustrative, full dimensional applications of the extended simulator to the H + H 2 , N + N 2 , and O + O 2 systems are presented.

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The problem of interoperability: A common data format for quantum chemistry codes

Cited by 32 publications

References 22 publications

The total position-spread tensor: Spin partition

The total position-spread tensor: Spin partition

GEN1INT: A unified procedure for the evaluation of one‐electron integrals over Gaussian basis functions and their geometric derivatives

An extension of the grid empowered molecular simulator to quantum reactive scattering

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