Role of Augmented Basis Sets and Quest for ab Initio Performance/Cost Alternative to Kohn–Sham Density Functional Theory

2019 ◽  
Vol 124 (1) ◽  
pp. 126-134 ◽  
Author(s):  
Marco Martínez González ◽  
F. George D. Xavier ◽  
Jing Li ◽  
Luis A. Montero-Cabrera ◽  
Jose M. Garcia de la Vega ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Basis Sets ◽  
Functional Theory

The role of exchange–correlation functional on the description of multiferroic properties using density functional theory: the ATiO3 (A = Mn, Fe, Ni) case study

RSC Advances ◽  
2016 ◽  
Vol 6 (103) ◽  
pp. 101216-101225 ◽  
Author(s):  
Renan Augusto Pontes Ribeiro ◽  
Sergio Ricardo de Lazaro ◽  
Carlo Gatti
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Multiferroic Properties ◽  
Exchange Correlation

In this study, ab initio density functional theory calculations were performed on ATiO3 (A = Mn, Fe, Ni) materials for multiferroic applications.

Mechanistic insight into H2-mediated Ni surface diffusion and deposition to form branched Ni nanocrystals: a theoretical study

2020 ◽  
Vol 22 (41) ◽  
pp. 23869-23877
Author(s):  
Yan Li ◽  
Ning Liu ◽  
Chengna Dai ◽  
Ruinian Xu ◽  
Bin Wu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Ab Initio ◽  
Surface Diffusion ◽  
Density Functional ◽  
Theoretical Study ◽  
Functional Theory ◽  
Mechanistic Insight ◽  
Insight Into

Present work investigates the kinetic role of H2 during Ni surface diffusion and deposition to generate branched Ni nanostructures by employing density functional theory (DFT) calculations and ab initio molecule dynamic (AIMD) simulations.

THEORETICAL CALCULATION OF BOND DISSOCIATION ENERGIES AND HEATS OF FORMATION FOR ALKYL NITRATE AND NITRITE COMPOUNDS WITH DENSITY FUNCTIONAL THEORY AND COMPLETE BASIS SET METHOD

2007 ◽  
Vol 06 (03) ◽  
pp. 449-458 ◽  
Author(s):  
XIAO-HONG LI ◽  
RUI-ZHOU ZHANG ◽  
XIN-LU CHENG ◽  
XIANG-DONG YANG
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Heats Of Formation ◽  
Basis Sets ◽  
Bond Dissociation Energies ◽  
Functional Theory ◽  
Dissociation Energies ◽  
Alkyl Nitrate ◽  
Nitrate And Nitrite

The N – O bond dissociation energies (BDEs) and the heats of formation (HOFs) of alkyl nitrate and nitrite compounds in gas phase at 298.15 K were theoretically calculated. Density functional theory (B3LYP and PBE1PBE) with 6-311+g** and 6-311g** basis sets was employed. It is found that PBE1PBE functional has an average increased BDE of 4.03 kcal/mol from B3LYP functional. What is more, we find the reverse trend in ab initio approach, which is slightly smaller than PBE1PBE. The B3LYP functional is found to be sufficiently reliable to compute the BDEs of alkyl nitrate compounds without the presence of diffusion functions. The BDEs of alkyl nitrite compounds appear to be a constant. The functionals (B3LYP and PBE1PBE) with 6-311g** and 6-311+g** basis sets and CBS-4M ab initio method can all yield good results with respect to the experimental HOFs with the deviation less than 2.0 kcal/mol. As the number of methylene group increases, the HOFs of alkyl nitrate and nitrite compounds increase. In addition, the conclusion of Ventural et al. (J Phys Chem A105:9912, 2001 and Phys Lett245:488, 1995) is confirmed again by our computational results.

Dative versus electron-sharing bonding in N-oxides and phosphane oxides R3EO and relative energies of the R2EOR isomers (E = N, P; R = H, F, Cl, Me, Ph). A theoretical study

2018 ◽  
Vol 20 (17) ◽  
pp. 11856-11866 ◽  
Author(s):  
Tao Yang ◽  
Diego M. Andrada ◽  
Gernot Frenking
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Density Functional ◽  
Theoretical Study ◽  
Basis Sets ◽  
Functional Theory

Quantum chemical calculations using ab initio methods at the CCSD(T)/def2-TZVPP level and density functional theory using BP86 and M06-2X functionals in conjunction with def2-TZVPP basis sets have been carried out on the title molecules.

Συστηματική κατασκευή βάσεων ατομικών τροχιακών για τον κβαντοχημικό υπολογισμό ηλεκτρικών ιδιοτήτων μορίων

2012 ◽  
Author(s):  
Κωνσταντίνος Μακρής
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Basis Sets ◽  
Functional Theory ◽  
One Dimensional ◽  
Gaussian Type ◽  
One Dimensional Nanostructures

Σκοπός της παρούσης διδακτορικής διατριβής είναι ο σχεδιασμός, με ταυτόχρονη βελτιστοποίηση ενός ή και δύο ταυτόχρονα εκθετών συναρτήσεων πόλωσης, γκαουσιανών (Gaussian type functions, GTF) συνόλων βάσεων ατομικών τροχιακών (basis sets) μικρού και πολύ μεγάλου μεγέθους για τα διαλογόνα ΧΥ (X = F, Cl, Br, I και Υ = F, Cl, Br, I). Βελτιωμένες βάσεις ατομικών τροχιακών χρησιμοποιήθηκαν περαιτέρω για τον υπολογισμό των ηλεκτρικών πολυπολικών ροπών (διπολική έως δεκαεξαπολική) καθώς και των (υπερ)πολωσιμοτήτων των διαλογόνων XY. Μελετήθηκε επίσης επίδραση του μήκους του δεσμού για όλες τις ανωτέρω ιδιότητες με τη χρήση μεθόδων ab initio και Density Functional Theory (DFT). Οι βάσεις χρησιμοποιήθηκαν επίσης στον ab initio υπολογισμό των ηλεκτρικών ιδιοτήτων προτύπων μονοδιάστατων αλυσίδων-νανοδομών (one-dimensional nanostructures, 1D nanowires) της μορφής FY (Υ= F, Cl, Br, I). Μελετήθηκε η εξέλιξη των ηλεκτρικών ιδιοτήτων τους ως συνάρτηση του αριθμού των δομικών μονάδων.

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