scholarly journals Exploring the Rich Energy Landscape of Sulfate–Water Clusters SO42–(H2O)n=3–7: An Electronic Structure Approach

2011 ◽  
Vol 115 (41) ◽  
pp. 11438-11454 ◽  
Author(s):  
Daniel S. Lambrecht ◽  
Gary N. I. Clark ◽  
Teresa Head-Gordon ◽  
Martin Head-Gordon
Keyword(s):  
Electronic Structure ◽  
Water Clusters ◽  
Energy Landscape ◽  
Structure Approach ◽  
The Rich

First principles calculations of intersite disorder influence on the electronic structure and X-ray magnetic circular dichroism in CoFeMnSi Heusler alloy

2020 ◽  
Vol 31 (08) ◽  
pp. 2050109
Author(s):  
S. Uba ◽  
A. Bonda ◽  
L. Uba ◽  
L. V. Bekenov ◽  
V. N. Antonov
Keyword(s):  
Electronic Structure ◽  
Circular Dichroism ◽  
First Principles ◽  
Heusler Alloy ◽  
Magnetic Circular Dichroism ◽  
Magnetic Moments ◽  
X Ray ◽  
The Rich ◽  
X Ray Absorption ◽  
Circular Dichroïsm

Electronic structure, X-ray absorption, and magnetic circular dichroism (XMCD) spectra in the CoFeMnSi Heusler alloy were studied from first principles. Fully relativistic Dirac linear muffin-tin orbital band structure method was implemented with various exchange–correlation functionals tested. The supercell approach was used to study the influence of intersite disorder, at the levels of 6.25%, 12.5%, and 25% within transition metal sites, on the XMCD spectra at [Formula: see text] edges and spin polarization (SP) at the Fermi level. It is found that most sensitive to Fe–Mn and Co–Fe disorder are XMCD spectra at [Formula: see text] edges of Fe, while the sensitivity decreases from Mn to Co. It is shown that magnetic moments estimated with the use of magneto-optical (MO) sum rules agree with the ab initio calculated ones to within [Formula: see text], [Formula: see text], and [Formula: see text], for Co, Fe, and Mn, respectively. The calculated SP decreases from 99% for ordered CoFeMnSi alloy, to 96% upon 25% Co–Fe disorder, to 83% for Fe–Mn disorder, and to 42% in the case of Co–Mn disorder. The calculated spectra agree well with the available experimental data. The rich XMCD spectral structures are predicted from first principles at Fe, Co, Mn and Si [Formula: see text] edges.

Electronic structure approach for complex silicas

1995 ◽  
Vol 52 (3) ◽  
pp. 1618-1630 ◽  
Author(s):  
Alexander A. Demkov ◽  
José Ortega ◽  
Otto F. Sankey ◽  
Matthew P. Grumbach
Keyword(s):  
Electronic Structure ◽  
Structure Approach

scholarly journals Structural Features That Stabilize ZnO Clusters: An Electronic Structure Approach

Computation ◽  
2013 ◽  
Vol 1 (1) ◽  
pp. 16-26 ◽  
Author(s):  
Csaba Szakacs ◽  
Erika Merschrod S. ◽  
Kristin Poduska
Keyword(s):  
Electronic Structure ◽  
Structural Features ◽  
Structure Approach ◽  
Zno Clusters

scholarly journals CO adsorption on the GaPd(1̄1̄1̄) surface: a comparative DFT study using different functionals

2016 ◽  
Vol 18 (21) ◽  
pp. 14390-14400 ◽  
Author(s):  
S. Alarcón Villaseca ◽  
S. V. Levchenko ◽  
M. Armbrüster
Keyword(s):  
Electronic Structure ◽  
Intermetallic Compound ◽  
Ab Initio ◽  
Co Adsorption ◽  
Dft Study ◽  
Full Potential ◽  
Structure Approach

CO adsorption on the polar (1̄1̄1̄) surface of the intermetallic compound GaPd is examined withinab initiomethods using an all-electron full-potential electronic structure approach.

scholarly journals New insight into the potential energy landscape and relaxation pathways of photoexcited aniline from CASSCF and XMCQDPT2 electronic structure calculations

2014 ◽  
Vol 16 (7) ◽  
pp. 3122-3133 ◽  
Author(s):  
Matthieu Sala ◽  
Oliver M. Kirkby ◽  
Stéphane Guérin ◽  
Helen H. Fielding
Keyword(s):  
Electronic Structure ◽  
Potential Energy ◽  
Excited States ◽  
Energy Landscape ◽  
Electronic Structure Calculations ◽  
Relaxation Dynamics ◽  
Potential Energy Landscape ◽  
Structure Calculations ◽  
Insight Into

New insight into the nonadiabatic relaxation dynamics of aniline following excitation to its first three singlet excited states, 11ππ*, 11π3s/πσ* and 21ππ*.

Active Learning the Potential Energy Landscape for Water Clusters from Sparse Training Data

2020 ◽  
Vol 124 (8) ◽  
pp. 4907-4916 ◽  
Author(s):  
Troy D. Loeffler ◽  
Tarak K. Patra ◽  
Henry Chan ◽  
Mathew Cherukara ◽  
Subramanian K. R. S. Sankaranarayanan
Keyword(s):  
Active Learning ◽  
Potential Energy ◽  
Water Clusters ◽  
Energy Landscape ◽  
Training Data ◽  
Potential Energy Landscape

Understanding the Role of Fluorination on the Interaction of Electrolytic Carbonates with Li+ through an Electronic Structure Approach

2019 ◽  
Vol 4 (4) ◽  
pp. 1251-1258 ◽  
Author(s):  
Anoop Kumar Kushwaha ◽  
Mihir Ranjan Sahoo ◽  
Saroj Kumar Nayak
Keyword(s):  
Electronic Structure ◽  
Structure Approach

Quantum Trajectory-Electronic Structure Approach for Exploring Nuclear Effects in the Dynamics of Nanomaterials

2013 ◽  
Vol 9 (12) ◽  
pp. 5221-5235 ◽  
Author(s):  
Sophya Garashchuk ◽  
Jacek Jakowski ◽  
Lei Wang ◽  
Bobby G. Sumpter
Keyword(s):  
Electronic Structure ◽  
Quantum Trajectory ◽  
Structure Approach ◽  
Nuclear Effects
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