Modeling microsolvation clusters with electronic-structure calculations guided by analytical potentials and predictive machine learning techniques

2020 ◽  
Author(s):  
Wanderson Jesus ◽  
Frederico Vasconcellos Prudente ◽  
Jorge Marques ◽  
Francisco Pereira
Keyword(s):  
Density Functional ◽  
Electronic Structure Calculations ◽  
Machine Learning Techniques ◽  
Rare Gas ◽  
Alkali Metal Ions ◽  
Functional Theory ◽  
Learning Techniques ◽  
The Density Functional Theory ◽  
Rare Gas Atoms ◽  
Structure Calculations

We propose a new methodology to study, at the density functional theory (DFT) level, the clusters resulting from the microsolvation of alkali-metal ions with rare-gas atoms. The workflow begins with...

A comparative study of hydrogen evolution reaction on pseudo-monolayer WS2 and PtS2: insights based on the density functional theory

2017 ◽  
Vol 7 (3) ◽  
pp. 687-692 ◽  
Author(s):  
Showkat H. Mir ◽  
Sudip Chakraborty ◽  
John Wärnå ◽  
Som Narayan ◽  
Prakash C. Jha ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Catalytic Activity ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Density Functional ◽  
Electronic Structure Calculations ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Structure Calculations

In this study, we investigated the catalytic activity of ultrathin PtS2 and WS2 nanostructures for the hydrogen evolution reaction by electronic structure calculations based on the spin-polarised density functional theory.

scholarly journals LSDA+U APPROXIMATION-BASED ANALYSIS OF THE ELECTRONIC STRUCTURE OF CeFeGe3

2006 ◽  
Vol 20 (03) ◽  
pp. 287-301 ◽  
Author(s):  
E. CHIGO-ANOTA ◽  
A. FLORES-RIVEROS ◽  
J. F. RIVAS-SILVA
Keyword(s):  
Electronic Structure ◽  
Density Functional ◽  
Correction Term ◽  
Tight Binding ◽  
Electronic Structure Calculations ◽  
Local Spin Density Approximation ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Sphere Approximation ◽  
Structure Calculations

We perform ab initio electronic structure calculations of the intermetallic compound CeFeGe 3 by means of the Tight Binding Linear Muffin-Tin Orbitals-Atomic Sphere Approximation (TB-LMTO-ASA) within the Local Spin Density Approximation containing the so-called Hubbard correction term ( LSDA+U SIC), using the Stuttgart's TB (Tight Binding)-LMTO-ASA code in the framework of the Density Functional Theory (DFT). At the LSDA-vBH level, our electronic structure calculations indicate an intermediate valence character compound whereas a DOS (density of states) analysis favors its metallic nature. We also study electronic correlation effects via the introduction of the U parameter on Ce and Fe , where a metallic and magnetic characters for this compound are found, along with certain features that may possibly be associated with a heavy fermion system.

Identifying the catalytically active sites on the layered tri-chalcogenide compounds CoPS3 and NiPS3 for efficient hydrogen evolution reaction

2021 ◽  
Author(s):  
Khorsed Alam ◽  
Tisita Das ◽  
Sudip Chakraborty ◽  
Prasenjit Sen
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Active Sites ◽  
Density Functional ◽  
Electronic Structure Calculations ◽  
Functional Theory ◽  
Catalytically Active ◽  
Structure Calculations

Electronic structure calculations based on density functional theory are used to identify the catalytically active sites for the hydrogen evolution reaction on single layers of the two transition metal tri-chalcogenide...

Structural and Magnetic Properties of Mn2NiZ (Z = Ga, In, Sn, Sb) Heusler Alloys from Ab Initio Calculations

2015 ◽  
Vol 233-234 ◽  
pp. 229-232 ◽  
Author(s):  
Vladimir V. Sokolovskiy ◽  
Mikhail A. Zagrebin ◽  
Y.A. Sokolovskaya ◽  
Vasiliy D. Buchelnikov
Keyword(s):  
Magnetic Properties ◽  
Ab Initio ◽  
Density Functional ◽  
Heusler Alloys ◽  
Martensitic Transition ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Structural And Magnetic Properties ◽  
Structure Calculations ◽  
Good Agreement

The structural and magnetic properties of Mn-based stoichiometric Heusler alloys have investigated by means of ab initio calculations in framework of the density functional theory. First principles electronic structure calculations have shown that Mn2NiZ (Z = Ga, In, Sn, Sb) alloys are ferrimagnets with antiparallel alignment between the Mn atoms. The martensitic transition can be realized in Mn2NiGa and Mn2NiSn alloys with tetragonal ratio of 1.27 and 1.16, respectively. Calculated properties are in a good agreement with available experimental data.

Density Functional Theory Studies of Electronic Structures and Hyperfine Interactions of Muonium in Imidazole

2015 ◽  
Vol 749 ◽  
pp. 134-138 ◽  
Author(s):  
Pek Lan Toh ◽  
Shukri Sulaiman ◽  
Mohamed Ismail Mohamed Ibrahim ◽  
Lee Sin Ang
Keyword(s):  
Density Functional Theory ◽  
Electronic Structures ◽  
Density Functional ◽  
Hyperfine Interactions ◽  
Geometry Optimization ◽  
Optimization Procedure ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Total Energies ◽  
Structure Calculations

We carried out ab initio electronic structure calculations in the frameworks of the Density Functional Theory (DFT) to study the electronic structures and hyperfine interaction of muonium (Mu) in imidazole (C3H4N2) and 1–methylimidazole (CH3C3H3N2). The local energy minima and hyperfine interactions of the Mu trapped at the three studies sites were determined by performing geometry optimization procedure. The results show the total energies for all three studied sites are close to one another. The Mu hyperfine interactions were also determined, with the corresponding values vary from 343.00 MHz to 471.28 MHz for the imidazole–Mu cluster, and from 380.21 MHz – 465.57 MHz to 475.93 MHz for the cluster of 1–methylimidazole–Mu, respectively.

Charge density study with the Maximum Entropy Method on model data of silicon. A search for non-nuclear attractors

1996 ◽  
Vol 74 (6) ◽  
pp. 1054-1058 ◽  
Author(s):  
R.Y. de Vries ◽  
W.J. Briels ◽  
D. Fell ◽  
G. te Velde ◽  
E.J. Baerends
Keyword(s):  
Charge Density ◽  
Maximum Entropy ◽  
Density Functional ◽  
Maximum Entropy Method ◽  
Entropy Method ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
Structure Factors ◽  
The Density Functional Theory ◽  
Structure Calculations

In 1990 Sakata and Sato applied the maximum entropy method (MEM) to a set of structure factors measured earlier by Saka and Kato with the Pendellösung method. They found the presence of non-nuclear attractors, i.e., maxima in the density between two bonded atoms. We applied the MEM to a limited set of Fourier data calculated from a known electron density distribution (EDD) of silicon. The EDD of silicon was calculated with the program ADF-BAND. This program performs electronic structure calculations, including periodicity, based on the density functional theory of Hohenberg and Kohn. No non-nuclear attractor between two bonded silicon atoms was observed in this density. Structure factors were calculated from this density and the same set of structure factors that was measured by Saka and Kato was used in the MEM analysis. The EDD obtained with the MEM shows the same non-nuclear attractors that were later obtained by Sakata and Sato. This means that the non-nuclear attractors in silicon are really an artefact of the MEM. Key words: Maximum Entropy Method, non-nuclear attractors, charge density. X-ray diffraction.

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