CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations

Kühne, Thomas D.; Iannuzzi, Marcella; Ben, Mauro Del; Rybkin, Vladimir V.; Seewald, Patrick; Stein, Frederick; Laino, Teodoro; Khaliullin, Rustam Z.; Schütt, Ole; Schiffmann, Florian; Golze, Dorothea; Wilhelm, Jan; Chulkov, Sergey K.; Bani-Hashemian, Mohammad Hossein; Weber, Valéry; Borštnik, Urban; Taillefumier, Mathieu; Jakobovits, Alice Shoshana; Lazzaro, A.; Pabst, Hans; Müller, Tiziano; Schade, Robert; Guidon, Manuel; Andermatt, Samuel; Holmberg, Nico; Schenter, Gregory K.; Hehn, Anna; Bussy, Augustin; Belleflamme, Fabian; Tabacchi, Gloria; Glöß, Andreas; Lass, Michael; Bethune, Iain; Mundy, Christopher J.; Plessl, Christian; Watkins, Matthew; VandeVondele, Joost; Krack, Matthias; Hutter, Jürg

doi:10.1063/5.0007045

Cited by 1,689 publications

(1,344 citation statements)

References 426 publications

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“…Periodic DFT calculations were carried out using the hybrid Gaussian and plane wave approach 49 , as implemented in the CP2K/Quickstep code 50,51 . The Kohn-Sham orbitals were described by an accurate molecularly optimized double-zeta basis set with one additional set of polarization function 52 , while the charge density was represented by plane waves with a density cutoff of 500 Ry.…”

Section: Methods Computational Detailsmentioning

confidence: 99%

On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials

Sahoo

Heske

Azadi

et al. 2020

Sci Rep

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the potassium salt of polyheptazine imide (K-pHi) is a promising photocatalyst for various chemical reactions. From powder X-ray diffraction data an idealized structural model of K-PHI has been derived. Using atomic coordinates of this model we defined an energetically optimized K-PHI structure, in which the K ions are present in the pore and between the pHi-planes. the distance between the anion framework and K + resembles a frustrated Lewis pair-like structure, which we denote as frustrated coulomb pair that results in an interesting adsorption environment for otherwise non-adsorbing, nonpolar gas molecules. We demonstrate that even helium (He) gas molecules, which are known to have the lowest boiling point and the lowest intermolecular interactions, can be adsorbed in this polarized environment with an adsorption energy of − 4.6 kJ mol −1 per He atom. the interaction between He atoms and K-pHi is partially originating from charge transfer, as disclosed by our energy decomposition analysis based on absolutely localized molecular orbitals. Due to very small charge transfer interactions, He gas adsorption saturates at 8 at%, which however can be subject to further improvement by cation variation.

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Section: Methods Computational Detailsmentioning

confidence: 99%

On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials

Sahoo

Heske

Azadi

et al. 2020

Sci Rep

Self Cite

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“…CASTEP [27] PW + a,b,c,d free energy, enthalpy, entropy, heat capacity, Debye temperature + * Academic, commercial DMol3 [28] NAO + b free energy, enthalpy, entropy, heat capacity, heats of formation, + Commercial DFTB+ [29] NAO, STO + a,b free energy, enthalpy, entropy, heat capacity, heats of formation + * Free, Lesser General Public License (LGPL) Quantum Espresso [30] PW + a,b, [34] PW + a,b,d free energy, enthalpy, entropy, heat capacity + * Academic, commercial CP2K [35] GTO, PW + a,b free energy, enthalpy, entropy + Free, General Public License (GPL)…”

Section: Software Basis Set Properties Thermodynamic Properties Calcumentioning

confidence: 99%

“…Application of GIPAW-generated solid state nuclear magnetic resonance (ssNMR) spectra in order to assign the peaks is a common technique and its dominance over chemical shifts calculation on the single molecule or a cluster (Gauge Invariant Atomic Orbitals (GIAO)), is already known for at least a decade [187] (Figure 6). Most commonly NMR parameters calculations are performed for 1 H and 13 C or 15 N [188] and 35 Cl nuclei [189] but this methodology gives a reasonable result for many other isotopes like: 23 Na [190] or 31 P [191]. Numerous studies have already reported an excellent agreement of obtained spectra with the experimental results [192][193][194].…”

Section: Solid State Nmrmentioning

confidence: 99%

Periodic DFT Calculations—Review of Applications in the Pharmaceutical Sciences

2020

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In the introduction to this review the complex chemistry of solid-state pharmaceutical compounds is summarized. It is also explained why the density functional theory (DFT) periodic calculations became recently so popular in studying the solid APIs (active pharmaceutical ingredients). Further, the most popular programs enabling DFT periodic calculations are presented and compared. Subsequently, on the large number of examples, the applications of such calculations in pharmaceutical sciences are discussed. The mentioned topics include, among others, validation of the experimentally obtained crystal structures and crystal structure prediction, insight into crystallization and solvation processes, development of new polymorph synthesis ways, and formulation techniques as well as application of the periodic DFT calculations in the drug analysis.

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“…DFT structure optimisations and DFT-based AIMD simulations were performed using the QUICK-STEP part 68 of the CP2K code, 69 installed on the HLRN-III/HLRN-IV facilities of the North-German Supercomputing Alliance. All calculations employed the PBE exchange-correlation functional 70 in conjunction with Grimme's D3 dispersion correction.…”

Section: Computational Detailsmentioning

confidence: 99%

Local Distortions in a Prototypical Zeolite Framework Containing Double Four-Ring Cages: The Role of Framework Composition and Organic Guests

Fischer¹,

Freymann²

2020

Preprint

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Cube-like double four-ring (d4r) cages are among the most frequent building units of zeolites and zeotypes. In materials synthesised in fluoride-containing media, the fluoride anions are preferentially incorporated in these cages. In order to study the impact of framework composition and organic structure-directing agents (OSDAs) on the possible occurrence of local distortions of fluoride-containing d4r cages, density functional theory (DFT) calculations and DFT-based molecular dynamics simulations were performed for AST-type zeotypes, considering four different compositions (SiO2, GeO2, AlPO4, GaPO4) and two different OSDA cations (tetramethylammonium [TMA] and quinuclidinium [QNU]). All systems except SiO2-AST show significant deformations, with a pyritohedron-like distortion of the d4r cages occurring in GeO2- and GaPO4-AST, and a displacement of the fluoride anions towards one of the corners of the cage in AlPO4- and GaPO4-AST. While the distortions occur at random in TMA-containing zeotypes, they exhibit a preferential orientation in systems that incorporate QNU cations. In addition to providing detailed understanding of the local structure of a complex host-guest system on the picosecond timescale, this work indicates the possibility to stabilise ordered distortions through a judicious choice of the OSDA, which might enable a tuning of the material’s properties.

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CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations

Cited by 1,689 publications

References 426 publications

On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials

On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials

Periodic DFT Calculations—Review of Applications in the Pharmaceutical Sciences

Local Distortions in a Prototypical Zeolite Framework Containing Double Four-Ring Cages: The Role of Framework Composition and Organic Guests

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