How to Cite MedeA

We recommend citing the original references describing the theoretical methods used when reporting results obtained from one of the Engines or any other module in MedeA, as well as giving the citation for the program itself.

Below, you can find how to cite MedeA and included modules appropriately. If you have any questions, please forward these to support@materialsdesign.com.

 

 

 

 

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1 MedeA Environment

1.1 MedeA

MedeA version 3.0; MedeA is a registered trademark of Materials Design, Inc., San Diego, USA.

2 Engines
2.1 VASP

The calculations have been performed with MedeA VASP using the ab-initio total-energy and moleculardynamics

package VASP (Vienna ab-initio simulation package) developed at the Institut f ¨ ur Materialphysik of

the Universit ¨ at Wien [1,2].

[1] G. Kresse and J. Furthm¨ uller, Phys. Rev. B 54, 11169 (1996).

[2] G. Kresse and J. Furthm¨ uller, Comput. Mat. Sci. 6, 15 (1996).

If the PAW potentials are used, in addition reference need to be to:

[3] G. Kresse and D. Joubert, Phys. Rev. 59, 1758 (1999).

If special features implemented in VASP have been used, reference should be made to the relevant publications

as listed on the VASP website.

2.2 GIBBS

The calculations have been performed with MedeA GIBBS, using: Gibbs 9.6.2, IFP Energies Nouvelles,

Rueil-Malmaison & Laboratoire de Chimie-Physique, Universit ´e Paris Sud, CNRS, France.

2.3 LAMMPS

The calculations have been performed with MedeA LAMMPS , using: LAMMPS 16-March-2018. LAMMPS

stands for Large-scale Atomic/Molecular Massively Parallel Simulator.

Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,

the U.S. Government retains certain rights in this software. This software is distributed under the

GNU General Public License.

The following JCP paper [1] is the canoncial reference to use for citing LAMMPS. It describes the parallel

spatial-decomposition, neighbor-finding, and communication algorithms used in the code. Please also give

the URL of the LAMMPS website in your paper, namely http://lammps.sandia.gov.

[1] S. Plimpton, Fast Parallel Algorithms for Short-Range Molecular Dynamics, J Comp Phys, 117, 1-19

(1995).

2.4 Gaussian

The calculations have been performed with MedeA Gaussian, using: Gaussian 16

For proper citation of Gaussian 16, see https://gaussian.com/citation/

2.5 MOPAC

The calculations have been performed with MedeA MOPAC , using: MOPAC2016 17.048 [1]

[1] James J. P. Stewart, Stewart Computational Chemistry, Colorado Springs, CO, USA, HTTP://

OpenMOPAC.net (2016).

 
3 InfoMaticA & Databases

MedeA InfoMaticA version 3.1

3.1 ICSD

ICSD Copyright © FIZ Karlsruhe and National Institute of Standards and Technology (NIST) (2018.2)

3.2 Pauling

Pauling Data File Copyright © Material Phases Data Systems (MPDS) and Japan Science and Technology

Corporation (JST) (2008)

3.3 Pearson

Pearson’s Data File Copyright © Material Phases Data Systems (MPDS) (2017)

3.4 NIST

NCD Copyright © National Institute of Standards and Technology (NIST)

 
4 Property Modules
 
4.1 MT

 

The calculations have been performed with MedeA MT. The symmetry-general methodology employed by

MedeA MT is described in:

[1] Y. Le Page and P.W. Saxe, Phys. Rev. B 63, 174103 (2001).

[2] Y. Le Page and P.W. Saxe, Phys. Rev. B 65, 104104 (2002).

When sampling sets of structures, MedeA MT employs the Hill-Walpole method, as described in:

[3] U.W. Suter and B.E. Eichinger, Polymer 43, 575 (2002).

4.2 Phonon

 

The calculations have been performed with MedeA Phonon using: PHONON Software 6.14, Copyright ©

Prof. Krzysztof PARLINSKI [1].

[1] K. Parlinski, Z.Q. Li and Y. Kawazoe, Phys. Rev. Lett. 78, 4063 (1997).

4.3 Transition State Search

The calculations have been performed with MedeA Transition State Search.

4.4 Electronics

The calculations have been performed with MedeA Electronics.

If transport functions are calculated, reference should be made to the Boltzmann Transport Properties (Boltz-

TraP) code version 1.2.2 [1].

[1] G.K.H. Madsen, D.J. Singh, Comput. Phys. Commun. 175, 67 (2006)

4.5 UNCLE

The calculations have been performed with MedeA UNCLE, using the UNiversal CLuster Expansion (UNCLE)

code [1].

[1] D. Lerch, O. Wieckhorst, G.L.W. Hart, R.W. Forcade and S. M¨ uller, “UNCLE: a code for constructing

cluster expansions for arbitrary lattices with minimal user-input”, Modelling Simul. Mater. Sci. Eng. 17,

055003 (2009).

4.6 P3C

The calculations have been performed with MedeA P3C, using Correlations as those developed by J. Bicerano

[1].

[1] Prediction of Polymer Properties (Third Edition), Jozef Bicerano, Marcel Dekker, Inc., 2002

4.7 QSPR

The calculations have been performed with MedeA QSPR, using the Group Contribution method of Joback

[1].

[1] Joback K.G., Reid R.C., Estimation of Pure-Component Properties from Group-Contributions, Chem. Eng.

Commun. 57, p. 233-243 (1987).

 
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