Kohn-Sham equations with constrained electron density: an iterative evaluation of the ground-state electron density of interacting molecules

Wesołowski, Tomasz Adam; Weber, Jacques

doi:10.1016/0009-2614(95)01281-8

Cited by 262 publications

(334 citation statements)

References 9 publications

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“…Further details concerning the formal framework of the applied computational methods and the numerical implementation can be found in Refs. [3][4][5].…”

Section: Computational Detailsmentioning

confidence: 99%

“…In our adaptation of this formalism to molecular systems, LDA and GGA functionals can be used and no restrictions are made on symmetry or localization of orbitals in each subsystem [4]. Therefore, this implementation is ideally suited for testing the overall accuracy of the used approximate density functionals against adequate reference data.…”

Section: Introductionmentioning

confidence: 99%

“…-hydrogen-bonded (HB6/04) NH 3 4 , -π-stacked (PPS5/05): (C 2 H 2 ) 2 , (C 2 H 4 ) 2 , sandwich (S (C 6 H 6 ) 2 ), T-shaped (T (C 6 H 6 ) 2 ), and parallel-displaced (PD (C 6 H 6 ) 2 ), -nucleobase pairs (BP8/05): adenine-thymine (A-T), guanine-cytosine (G-C), antiparallel cytosine dimer (anti C-C), displaced cytosine dimer (displ C-C), parallel cytosine dimer (par C-C), uracil dimer (U-U), Watson-Crick adenine-thymine (WC A-T), and Watson-Crick guanine-cytosine (WC G-C).…”

Section: Introductionmentioning

confidence: 99%

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Interaction energies in non-covalently bound intermolecular complexes derived using the subsystem formulation of density functional theory

Dułak

Wesołowski

2007

J Mol Model

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Interaction energies for a representative sample of 39 intermolecular complexes are calculated using two computational approaches based on the subsystem formulation of density functional theory introduced by Cortona (Phys. Rev. B 44:8454, 1991), adopted for studies of intermolecular complexes (Wesolowski and Weber in Chem. Phys. Lett. 248:71, 1996). The energy components (exchange-correlation and non-additive kinetic) expressed as explicit density functionals are approximated by means of gradient-free-(local density approximation) of gradientdependent-(generalized gradient approximation) approximations. The sample of the considered intermolecular complexes was used previously by Zhao and Truhlar to compare the interaction energies derived using various methods based on the Kohn-Sham equations with highlevel quantum chemistry results considered as the reference. It stretches from rare gas dimers up to strong hydrogen bonds. Our results indicate that the subsystem-based methods provide an interesting alternative to that based on the Kohn-Sham equations. Local density approximation, which is the simplest approximation for the relevant density functionals and which does not rely on any empirical data, leads to a computational approach comparing favorably with more than twenty methods based on the Kohn-Sham equations including the ones, which use extensively empirical parameterizations. For various types of nonbonding interactions, the strengths and weaknesses of gradient-free and gradient-dependent approximations to exchange-correlation and non-additive kinetic energy density functionals are discussed in detail.

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“…Further details concerning the formal framework of the applied computational methods and the numerical implementation can be found in Refs. [3][4][5].…”

Section: Computational Detailsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Interaction energies in non-covalently bound intermolecular complexes derived using the subsystem formulation of density functional theory

Dułak

Wesołowski

2007

J Mol Model

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“…With the exact kinetic-energy functional, a subsystem-DFT calculation would yield the same electron density as a supermolecular KS-DFT calculation on the full system. 43,45 Therefore, the difference between the density from the supermolecular KS-DFT calculation and the subsystem-DFT density obtained with an approximate kinetic-energy functional can be used to judge the quality of these approximations.…”

Section: Postprocessing Of Results and Plottingmentioning

confidence: 99%

“…22,43 and 44 for details). By iteratively updating each of the subsystem densities in so-called freeze-and-thaw cycles, 45 one obtains a subsystem-DFT scheme 24 that can be used as an efficient alternative to conventional Kohn-Sham (KS) DFT calculations. However, even though the frozen-density embedding potential is in principle exact (in the sense that it should lead to the same total electron density as a KS-DFT calculation on the full system), additional approximations are required for the kinetic-energy component of the embedding potentials.…”

Section: Running Calculations For Large Test Sets Of Moleculesmentioning

confidence: 99%

PyADF — A scripting framework for multiscale quantum chemistry

Jacob

Beyhan²,

Bulo³

et al. 2011

J Comput Chem

101

106

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Abstract:Applications of quantum chemistry have evolved from single or a few calculations to more complicated workflows, in which a series of interrelated computational tasks is performed. In particular multiscale simulations, which combine different levels of accuracy, typically require a large number of individual calculations that depend on each other. Consequently, there is a need to automate such workflows. For this purpose we have developed PyAdf, a scripting framework for quantum chemistry. PyAdf handles all steps necessary in a typical workflow in quantum chemistry and is easily extensible due to its object-oriented implementation in the Python programming language. We give an overview of the capabilities of PyAdf and illustrate its usefulness in quantum-chemical multiscale simulations with a number of examples taken from recent applications.

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Kohn-Sham equations with constrained electron density: The effect of various kinetic energy functional parametrizations on the ground-state molecular properties

Wesołowski

Weber

1997

Int. J. Quant. Chem.

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We analyze differences between ground-state electron densities of a model molecular complex obtained by solving the Kohn᎐Sham equations with constrained electron density Ž .w Ž .x KSCED Wesolowski and Warshel, J. Phys. Chem. 97, 8050 1993 and as a solution of the standard Kohn᎐Sham equations applied to the whole complex. The differences between KSCED and KS electron densities which result from the inaccuracy of the kinetic energy functional applied in the KSCED equations are discussed. The model molecular complex consists of collinear H and HCN molecules separated by a short distance. 2

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Kohn-Sham equations with constrained electron density: an iterative evaluation of the ground-state electron density of interacting molecules

Cited by 262 publications

References 9 publications

Interaction energies in non-covalently bound intermolecular complexes derived using the subsystem formulation of density functional theory

Interaction energies in non-covalently bound intermolecular complexes derived using the subsystem formulation of density functional theory

PyADF — A scripting framework for multiscale quantum chemistry

Kohn-Sham equations with constrained electron density: The effect of various kinetic energy functional parametrizations on the ground-state molecular properties

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