scholarly journals Predicting finite-temperature properties of crystalline carbon dioxide from first principles with quantitative accuracy

2016 ◽  
Vol 7 (1) ◽  
pp. 246-255 ◽  
Author(s):  
Yonaton N. Heit ◽  
Kaushik D. Nanda ◽  
Gregory J. O. Beran
Keyword(s):  
Mechanical Properties ◽  
Carbon Dioxide ◽  
Electronic Structure ◽  
Phase I ◽  
First Principles ◽  
Finite Temperature ◽  
Electronic Structure Calculations ◽  
Quantitative Accuracy ◽  
High Level ◽  
Structure Calculations

The temperature-dependence of the crystalline carbon dioxide (phase I) structure, thermodynamics, and mechanical properties are predicted in excellent agreement with experiment over a 200 K temperature range using high-level electronic structure calculations.

Effect of Boron and Hydrogen on the Electronic Structure of Ni3Al

1993 ◽  
Vol 319 ◽  
Author(s):  
N. Kioussis ◽  
H. Watanabe ◽  
R.G. Hemker ◽  
W. Gourdin ◽  
A. Gonis ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Charge Density ◽  
First Principles ◽  
Electronic Structure Calculations ◽  
Interstitial Site ◽  
Octahedral Interstitial Site ◽  
Interstitial Region ◽  
Ordered Intermetallic ◽  
Lmto Method ◽  
Structure Calculations

AbstractUsing first-principles electronic structure calculations based on the Linear-Muffin-Tin Orbital (LMTO) method, we have investigated the effects of interstitial boron and hydrogen on the electronic structure of the L12 ordered intermetallic Ni3A1. When it occupies an octahedral interstitial site entirely coordinated by six Ni atoms, we find that boron enhances the charge distribution found in the strongly-bound “pure” Ni3AI crystal: Charge is depleted at Ni and Al sites and enhanced in interstitial region. Substitution of Al atoms for two of the Ni atoms coordinating the boron, however, reduces the interstitial charge density between certain atomic planes. In contrast to boron, hydrogen appears to deplete the interstitial charge, even when fully coordinated by Ni atoms. We suggest that these results are broadly consistent with the notion of boron as a cohesion enhancer and hydrogen as an embrittler.

Refined energetic ordering for sulphate–water (n = 3–6) clusters using high-level electronic structure calculations

2012 ◽  
Vol 110 (19-20) ◽  
pp. 2513-2521 ◽  
Author(s):  
Daniel S. Lambrecht ◽  
Laura McCaslin ◽  
Sotiris S. Xantheas ◽  
Evgeny Epifanovsky ◽  
Martin Head-Gordon
Keyword(s):  
Electronic Structure ◽  
Electronic Structure Calculations ◽  
High Level ◽  
Structure Calculations ◽  
Sulphate Water

A finite temperature linear tetrahedron method for electronic structure calculations of periodic systems

2004 ◽  
Vol 121 (6) ◽  
pp. 2466 ◽  
Author(s):  
Oleg V. Yazyev ◽  
Edward N. Brothers ◽  
Konstantin N. Kudin ◽  
Gustavo E. Scuseria
Keyword(s):  
Electronic Structure ◽  
Finite Temperature ◽  
Electronic Structure Calculations ◽  
Periodic Systems ◽  
Structure Calculations

scholarly journals First principles methods using CASTEP

2005 ◽  
Vol 220 (5/6) ◽  
Author(s):  
Stewart J. Clark ◽  
Matthew D. Segall ◽  
Chris J. Pickard ◽  
Phil J. Hasnip ◽  
Matt I. J. Probert ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Future Development ◽  
First Principles ◽  
Electronic Structure Calculations ◽  
Development Plans ◽  
Near Future ◽  
Structure Calculations

AbstractThe CASTEP code for first principles electronic structure calculations will be described. A brief, non-technical overview will be given and some of the features and capabilities highlighted. Some features which are unique to CASTEP will be described and near-future development plans outlined.

Heats of Formation of Krypton Fluorides and Stability Predictions for KrF4and KrF6from High Level Electronic Structure Calculations

2007 ◽  
Vol 46 (23) ◽  
pp. 10016-10021 ◽  
Author(s):  
David A. Dixon ◽  
Tsang-Hsiu Wang ◽  
Daniel J. Grant ◽  
Kirk A. Peterson ◽  
Karl O. Christe ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Electronic Structure Calculations ◽  
Heats Of Formation ◽  
High Level ◽  
Structure Calculations
Sign in / Sign up

Export Citation Format

Share Document