Entleerungsstörungen der Harnröhre

Gironcoli, Franco de

doi:10.1007/978-3-642-86587-9_3

Cited by 2 publications

(5 citation statements)

References 139 publications

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“…(13), is needed both on the dense grid to calculate quantities such as the D I nm , Eq. (16), and on the coarse grid to calculate V eff φ j , Eq. (11).…”

Section: Double-grid Techniquementioning

confidence: 99%

“…Ideally, we would like to distribute the active columns across the processors, so that each processor receives the same number of active columns and the same number of Fourier components. Although not possible in general, this can be achieved to a good extent with a simple algorithm 16 : 1) create a list of columns, ordered by decreasing number of nonzero Fourier components;…”

Section: A Parallel Fft In the Us Casementioning

confidence: 99%

“…Eq. (49), in the calculation of D I nm , Eq (16),. and in the integrals involving ∂Q I nm /∂R I needed to compute the ionic forces, Eq (23)…”

mentioning

confidence: 99%

“…As a consequence, the cost of calculations on the augmentation boxes increases linearly with the number of atoms described by USPPs.Augmentation boxes are used twice in the calculation:(i) to construct the augmented charge density, Eq. (6), (ii) to calculate the self-consistent contribution to the coefficients of the nonlocal PP, Eq (16)…”

mentioning

confidence: 99%

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First-principle molecular dynamics with ultrasoft pseudopotentials: Parallel implementation and application to extended bioinorganic systems

Giannozzi

Angelis

Car

2004

The Journal of Chemical Physics

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We present a plane-wave ultrasoft pseudopotential implementation of first-principle molecular dynamics, which is well suited to model large molecular systems containing transition metal centers. We describe an efficient strategy for parallelization that includes special features to deal with the augmented charge in the contest of Vanderbilt’s ultrasoft pseudopotentials. We also discuss a simple approach to model molecular systems with a net charge and/or large dipole/quadrupole moments. We present test applications to manganese and iron porphyrins representative of a large class of biologically relevant metalorganic systems. Our results show that accurate density-functional theory calculations on systems with several hundred atoms are feasible with access to moderate computational resources

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“…(13), is needed both on the dense grid to calculate quantities such as the D I nm , Eq. (16), and on the coarse grid to calculate V eff φ j , Eq. (11).…”

Section: Double-grid Techniquementioning

confidence: 99%

Section: A Parallel Fft In the Us Casementioning

confidence: 99%

“…Eq. (49), in the calculation of D I nm , Eq (16),. and in the integrals involving ∂Q I nm /∂R I needed to compute the ionic forces, Eq (23)…”

mentioning

confidence: 99%

mentioning

confidence: 99%

See 2 more Smart Citations

First-principle molecular dynamics with ultrasoft pseudopotentials: Parallel implementation and application to extended bioinorganic systems

Giannozzi

Angelis

Car

2004

The Journal of Chemical Physics

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“…In future works it might be useful to also analyze energy densities defined in terms of the modulus square of the electric field. 63,64…”

Section: Concluding Thoughtsmentioning

confidence: 99%

Augmented potential, energy densities, and virial relations in the weak- and strong-interaction limits of DFT

Vuckovic

Levy

Gori‐Giorgi

2017

The Journal of Chemical Physics

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The augmented potential introduced by Levy and Zahariev [Phys. Rev. Lett. 113, 113002 (2014)] is shifted with respect to the standard exchange-correlation potential of the Kohn-Sham density functional theory by a density-dependent constant that makes the total energy become equal to the sum of the occupied orbital energies. In this work, we analyze several features of this approach, focusing on the limit of infinite coupling strength and studying the shift and the corresponding energy density at different correlation regimes. We present and discuss coordinate scaling properties of the augmented potential, study its connection to the response potential, and use the shift to analyze the classical jellium and uniform gas models. We also study other definitions of the energy densities in relation to the functional construction by local interpolations along the adiabatic connection. Our findings indicate that the energy density that is defined in terms of the electrostatic potential of the exchange-correlation hole is particularly well suited for this purpose.

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Entleerungsstörungen der Harnröhre

Cited by 2 publications

References 139 publications

First-principle molecular dynamics with ultrasoft pseudopotentials: Parallel implementation and application to extended bioinorganic systems

First-principle molecular dynamics with ultrasoft pseudopotentials: Parallel implementation and application to extended bioinorganic systems

Augmented potential, energy densities, and virial relations in the weak- and strong-interaction limits of DFT

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