Ab-initio crystal structure prediction. A case study: NaBH4

2011 ◽  
Vol 184 (7) ◽  
pp. 1622-1630 ◽  
Author(s):  
Riccarda Caputo ◽  
Adem Tekin
Keyword(s):  
Crystal Structure ◽  
Ab Initio ◽  
Structure Prediction ◽  
Crystal Structure Prediction

scholarly journals New high-pressure phases of Fe7N3 and Fe7C3 stable at Earth's core conditions: evidences for carbon–nitrogen isomorphism in Fe-compounds

RSC Advances ◽  
2019 ◽  
Vol 9 (7) ◽  
pp. 3577-3581 ◽  
Author(s):  
Nursultan Sagatov ◽  
Pavel N. Gavryushkin ◽  
Talgat M. Inerbaev ◽  
Konstantin D. Litasov
Keyword(s):  
Crystal Structure ◽  
High Pressure ◽  
Ab Initio ◽  
Structure Prediction ◽  
Harmonic Approximation ◽  
Crystal Structure Prediction ◽  
Earth’S Core ◽  
Earth's Core ◽  
Core Conditions

We carried out ab initio calculations on the crystal structure prediction and determination of P–T diagrams within the quasi-harmonic approximation for Fe7N3 and Fe7C3.

Crystal structure prediction of LiBeH3 using ab initio total-energy calculations and evolutionary simulations

2008 ◽  
Vol 129 (23) ◽  
pp. 234105 ◽  
Author(s):  
Chao-Hao Hu ◽  
A. R. Oganov ◽  
Y. M. Wang ◽  
H. Y. Zhou ◽  
A. Lyakhov ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Total Energy ◽  
Ab Initio ◽  
Structure Prediction ◽  
Crystal Structure Prediction ◽  
Energy Calculations ◽  
Evolutionary Simulations

Molecular packing groups and ab initio crystal-structure prediction

1999 ◽  
Vol 55 (4) ◽  
pp. 621-627 ◽  
Author(s):  
Daquan Gao ◽  
Donald E. Williams
Keyword(s):  
Crystal Structure ◽  
Ab Initio ◽  
Energy Minimization ◽  
Structure Prediction ◽  
Group Symmetry ◽  
Crystal Structure Prediction ◽  
Asymmetric Unit ◽  
Efficient Procedure ◽  
Space Groups ◽  
Independent Molecules

Ab initio crystal structure prediction can proceed by minimization of the packing energy of Z independent molecules per cell, or alternatively by energy minimization taking one molecule as independent and Z-1 molecules as related by assumed space-group symmetry. In the former method, a large number of positional variables must be considered. In the latter method, a large number of space groups must be considered. An alternative, more efficient, procedure is proposed, where it is recognized that values of Z and the number of molecules in the asymmetric unit, Z′, impose restrictions on possible space groups. Examples of application of this method to crystal structure prediction are given.

Ab initio crystal structure prediction?I. Rigid molecules

2004 ◽  
Vol 26 (3) ◽  
pp. 304-324 ◽  
Author(s):  
Panagiotis G. Karamertzanis ◽  
Constantinos C. Pantelides
Keyword(s):  
Crystal Structure ◽  
Ab Initio ◽  
Structure Prediction ◽  
Crystal Structure Prediction
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