Ab initio crystal structure prediction by combining symmetry analysis representations and total energy calculations. An insight into the structure of Mg(BH4)2

2013 ◽  
Vol 15 (5) ◽  
pp. 1471-1480 ◽  
Author(s):  
Riccarda Caputo ◽  
Arkadiusz Kupczak ◽  
Wieslawa Sikora ◽  
Adem Tekin
Keyword(s):  
Crystal Structure ◽  
Total Energy ◽  
Ab Initio ◽  
Structure Prediction ◽  
Symmetry Analysis ◽  
Crystal Structure Prediction ◽  
Energy Calculations ◽  
Insight Into

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

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.

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. 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

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

scholarly journals Development of accurate and efficient ab initio potentials for effective crystal structure prediction

2019 ◽  
Vol 75 (a2) ◽  
pp. e549-e549
Author(s):  
David Bowskill ◽  
Isaac Sugden ◽  
Constantinos Pantelides ◽  
Claire Adjiman
Keyword(s):  
Crystal Structure ◽  
Ab Initio ◽  
Structure Prediction ◽  
Crystal Structure Prediction ◽  
Ab Initio Potentials
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