scholarly journals Norm-Conserving Pseudopotentials and Basis Sets to Explore Actinide Chemistry in Complex Environments

2021 ◽  
Author(s):  
Jun-Bo Lu ◽  
David Cantu ◽  
Cong-Qiao Xu ◽  
Manh-Thuong Nguyen ◽  
Han-Shi Hu ◽  
...  
Keyword(s):  
Oxidation States ◽  
Basis Sets ◽  
Complex Environments ◽  
Large Core ◽  
Generalized Gradient ◽  
Gaussian Basis Sets ◽  
Exchange Correlation ◽  
Generalized Gradient Approximation ◽  
Core Set ◽  
Critical Void

We have developed a new set of norm-conserving pseudopotentials and companion Gaussian basis sets for the actinide (An) series (Ac - Lr) using the Goedecker, Teter and Hutter (GTH) formalism with the Perdew, Burke and Ernzerhof (PBE) exchange-correlation functional of generalized gradient approximation (GGA). To test the accuracy and reliability of the newly parameterized An-GTH pseudopotentials and basis sets, a variety of benchmarks on actinide-containing molecules are carried out and compared to all-electron and available experimental results. The new pseudopotentials include both medium- ([Xe]4f14) and large-core ([Xe]4f145d10) options that have successfully reproduced structures and energetics, particularly redox processes. The medium-core size set, in particular, reproduce all-electron calculations over multiple oxidation states from 0 to VII, whereas the large-core set is suitable only for the early series elements and low oxidation states. The underlying reason for these transferability issues are discussed in detail. This work fills a critical void in the literature for studying the chemistry of 5f-block elements in condensed phase.

scholarly journals Norm-Conserving Pseudopotentials and Basis Sets to Explore Actinide Chemistry in Complex Environments

2021 ◽  
Author(s):  
Jun-Bo Lu ◽  
David Cantu ◽  
Cong-Qiao Xu ◽  
Manh-Thuong Nguyen ◽  
Han-Shi Hu ◽  
...  
Keyword(s):  
Oxidation States ◽  
Basis Sets ◽  
Complex Environments ◽  
Large Core ◽  
Generalized Gradient ◽  
Gaussian Basis Sets ◽  
Exchange Correlation ◽  
Generalized Gradient Approximation ◽  
Core Set ◽  
Critical Void

We have developed a new set of norm-conserving pseudopotentials and companion Gaussian basis sets for the actinide (An) series (Ac - Lr) using the Goedecker, Teter and Hutter (GTH) formalism with the Perdew, Burke and Ernzerhof (PBE) exchange-correlation functional of generalized gradient approximation (GGA). To test the accuracy and reliability of the newly parameterized An-GTH pseudopotentials and basis sets, a variety of benchmarks on actinide-containing molecules are carried out and compared to all-electron and available experimental results. The new pseudopotentials include both medium- ([Xe]4f14) and large-core ([Xe]4f145d10) options that have successfully reproduced structures and energetics, particularly redox processes. The medium-core size set, in particular, reproduce all-electron calculations over multiple oxidation states from 0 to VII, whereas the large-core set is suitable only for the early series elements and low oxidation states. The underlying reason for these transferability issues are discussed in detail. This work fills a critical void in the literature for studying the chemistry of 5f-block elements in condensed phase.

Norm-Conserving Pseudopotentials and Basis Sets Optimized for Lanthanide Molecules and Solid-State Compounds

2019 ◽  
Author(s):  
Junbo Lu ◽  
David Cantu ◽  
Manh-Thuong Nguyen ◽  
Jun Li ◽  
Vassiliki-Alexandra Glezakou ◽  
...  
Keyword(s):  
Solid State ◽  
Basis Sets ◽  
Generalized Gradient ◽  
Exchange Correlation ◽  
Generalized Gradient Approximation ◽  
Gaussian Type ◽  
Lanthanide Elements ◽  
Complete Set ◽  
Pseudo Potential

A complete set of pseudopotentials and corresponding basis sets for all lanthanide elements are presented based on the relativistic, norm-conserving, Gaussian-type pseudo potential protocol of Goedecker, Teter, and Hutter (GTH) within the generalized gradient approximation and exchange-correlation functional of Perdew, Burke, and Ernzerhof. The accuracy and reliability of our GTH pseudopotentials and companion basis sets optimized for lanthanides is illustrated by a series of test calculations on lanthanide-containing molecules and solid-state systems.

Norm-Conserving Pseudopotentials and Basis Sets Optimized for Lanthanide Molecules and Solid-State Compounds

2019 ◽  
Author(s):  
Junbo Lu ◽  
David Cantu ◽  
Manh-Thuong Nguyen ◽  
Jun Li ◽  
Vassiliki-Alexandra Glezakou ◽  
...  
Keyword(s):  
Solid State ◽  
Basis Sets ◽  
Generalized Gradient ◽  
Exchange Correlation ◽  
Generalized Gradient Approximation ◽  
Gaussian Type ◽  
Lanthanide Elements ◽  
Complete Set ◽  
Pseudo Potential

A complete set of pseudopotentials and corresponding basis sets for all lanthanide elements are presented based on the relativistic, norm-conserving, Gaussian-type pseudo potential protocol of Goedecker, Teter, and Hutter (GTH) within the generalized gradient approximation and exchange-correlation functional of Perdew, Burke, and Ernzerhof. The accuracy and reliability of our GTH pseudopotentials and companion basis sets optimized for lanthanides is illustrated by a series of test calculations on lanthanide-containing molecules and solid-state systems.

scholarly journals Norm-Conserving Pseudopotentials and Basis Sets Optimized for Lanthanide Molecules and Solid-State Compounds

2019 ◽  
Author(s):  
Junbo Lu ◽  
David Cantu ◽  
Manh-Thuong Nguyen ◽  
Jun Li ◽  
Vassiliki-Alexandra Glezakou ◽  
...  
Keyword(s):  
Solid State ◽  
Basis Sets ◽  
Generalized Gradient ◽  
Exchange Correlation ◽  
Generalized Gradient Approximation ◽  
Gaussian Type ◽  
Lanthanide Elements ◽  
Complete Set ◽  
Pseudo Potential

A complete set of pseudopotentials and corresponding basis sets for all lanthanide elements are presented based on the relativistic, norm-conserving, Gaussian-type pseudo potential protocol of Goedecker, Teter, and Hutter (GTH) within the generalized gradient approximation and exchange-correlation functional of Perdew, Burke, and Ernzerhof. The accuracy and reliability of our GTH pseudopotentials and companion basis sets optimized for lanthanides is illustrated by a series of test calculations on lanthanide-containing molecules and solid-state systems.

scholarly journals Performances of different DFT functionals to calculate the anodic limit of fluorinated sulphonyl-imide anions for lithium cells

2021 ◽  
Vol 2090 (1) ◽  
pp. 012078
Author(s):  
A Paolone ◽  
S Brutti
Keyword(s):  
Ionic Liquids ◽  
Lithium Batteries ◽  
Basis Set ◽  
Basis Sets ◽  
Computational Time ◽  
Generalized Gradient ◽  
Neutral Species ◽  
Generalized Gradient Approximation ◽  
Model Based ◽  
Computationally Expensive

Abstract In this paper we investigated the calculation of the anodic limit of two anions of ionic liquids, largely used as electrolyte of lithium batteries. Starting from a model based on calculations performed on single ions at the MP2 level of theory, we showed that the matching between calculation and experiments decreases while using more expanded basis set with respect to 6-31G**, possibly because of the destabilization of the neutral species when larger basis sets are considered. Additionally, in order to decrease the computational time, the performances for the calculation of the anodic limit obtained by means of a series of DFT functionals with increasing level of complexity (from the Generalized Gradient Approximation to the Range Separated Hybrid meta-Generalized Gradient Approximation) were compared. Overall, the best performing functionals are BMK, ωB97M-V and MN12-SX, while acceptable results can be obtained by M06-2X, M11, M08-HX and M11-L. Some less computationally expensive functionals, like CAM-B3LYP and ωB97X-D, also provide reasonable values of the anodic limit.

MAGNETIC MAP OF MnNi ALLOYED MONOLAYER ON Cu(001) SUBSTRATE: AB-INITIO CALCULATIONS

2010 ◽  
Vol 09 (06) ◽  
pp. 619-622
Author(s):  
BOTHINA A. HAMAD
Keyword(s):  
Density Functional ◽  
Theoretical Study ◽  
Magnetic Moments ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Exchange Correlation ◽  
Generalized Gradient Approximation ◽  
Exchange Correlation Potential ◽  
The Density Functional Theory ◽  
Correlation Potential

In this work, a theoretical study of the structural, electronic and magnetic properties are presented for Mn 0.5 Ni 0.5 alloyed overlayer adsorbed on Cu (001) surface. The calculations were performed using the density functional theory (DFT) and the exchange-correlation potential was treated by the generalized gradient approximation (GGA). The system was fully relaxed except for the central layer, which yields to outward relaxations and inward Mn and Ni surface atoms, respectively in the ferromagnetic and antiferromagnetic configurations. The in-plane ferromagnetic configuration was found to be more stable than the antiferromagnetic one by 25 meV/atom. The local magnetic moments of Mn atoms were found to be about 4 μ B , whereas those of the Ni atoms where found to be 0.46 μ B .

Density Functional Calculations on Electronic and Magnetic Properties of Fe-Pt Systems

2005 ◽  
Vol 475-479 ◽  
pp. 3103-3106 ◽  
Author(s):  
You Song Gu ◽  
Jian He ◽  
Zhen Ji ◽  
Xiao Yan Zhan ◽  
Yue Zhang ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Magnetic Moment ◽  
Electronic Structures ◽  
Density Functional ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Exchange Correlation ◽  
Generalized Gradient Approximation ◽  
Experimental Values ◽  
Pseudo Potential

The electronic structures and magnetic properties of Fe-Pt systems were calculated by CASTEP codes, which employed density functional theory, generalized gradient approximation (GGA), Perdew Burke Ernzerh exchange correlation, Pulay density-mixing scheme and Ultra Soft pseudo potential. The band structures and density of states (DOS) were calculated, together with band populations and magnetic properties. The calculated results of α-Fe show the validatiy of this method in predication magnetic properties. It is found that as the Pt concentration increases, Fe 4s and 3d electrons decrease while 4p electrons increase, and the magnetic moment of Fe atom increases. Pt atoms also contribute to the magnetic moment due to polarization. The calculated magnetization agrees with experimental values quite well.

BINDING ENERGIES FOR OXYGEN ON TRANSITION METAL SURFACES

2009 ◽  
Vol 16 (02) ◽  
pp. 291-296 ◽  
Author(s):  
N. V. PETROVA ◽  
I. N. YAKOVKIN
Keyword(s):  
Catalytic Properties ◽  
Dft Method ◽  
Binding Energies ◽  
Unified Approach ◽  
Generalized Gradient ◽  
Exchange Correlation ◽  
Generalized Gradient Approximation ◽  
Exchange Correlation Potential ◽  
Transition Metal Surfaces ◽  
Correlation Potential

The binding energies and related energies of associative desorption for oxygen on close-packed ( W (110), Mo (110), and Ru (0001)) and furrowed ( W (112), Mo (112), and [Formula: see text]) surfaces have been calculated by DFT method with generalized gradient approximation for exchange-correlation potential in the revised-Perdew–Burke–Ernzerhof form. The unified approach allows one for a direct comparison of calculated binding energies for different transition metals and different surface geometries, thus revealing the trends that are essential for catalytic properties of surfaces with adsorbed oxygen layers.

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