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go back to [[Main Page]], [[Group Pages]]
go back to [[Main Page]], [[Group Pages]]


==Setting up a calculation with VASP==
=Setting up a calculation with VASP=




==Procedures==
=Procedures=




==Physical Properties==
How to construct a Surface from a Bulk with [[Materials Studio]]: [[Database bulk to surface builder | bulk-surface]]


How to make easily a Nudged Elastic Band Method ([[NEB]]). 


==Useful Readings==
How to 1. find the transition state using ''Improved Dimer Method (IDM)'' and 2. sample the path with ''Intrinsic Reaction Coordinate (IRC)''
:→ PDF slides ([[Image:2011-03-30-IDM-IRC.pdf|PDF]]) or compressed original PPT slides: ([[Image:2011-03-30-IDM-IRC.tgz|PPT(.tgz)]])


=Physical Properties=
*'''Cohesive Energies:'''
Cohesive Energies data in a pdf document:  [[Image:Cohesive_Energies.pdf]]
*''' Platinum Group Metals properties '''
Lots of data on metals and alloys:  [http://www.platinummetalsreview.com/jmpgm/index.jsp]
[http://www.crct.polymtl.ca/FACT/documentation/SGTE/SGTE_Figs.htm]
*'''Crystal structures:'''
Wyckoff's Crystal Structures, vol. 1 [[Image: CrystalStructures_Wyckoff_vol1.pdf]]
Crystal Lattice-structures:  http://cst-www.nrl.navy.mil/lattice/
American Mineralogist Crystal Structure Database:  http://rruff.geo.arizona.edu/AMS/amcsd.php
Crystal lattice prototypes [http://cst-www.nrl.navy.mil/lattice/]
[[Rutile]] related structures
*''' Own database on Crystal structures:'''
Calculated [[Cell parameters]] for some transition and noble metals.
Calculated [[Cell parameters rutile-anatase]] for some rutile and anatase structures.
=Tools=
*'''MatWeb Conversions'''
A useful unit converter:
http://www.matweb.com/tools/conversion.asp
=Useful Readings=
*''' List of very useful papers '''
Fundamentals of Plane Wave calculations: [http://prola.aps.org/abstract/RMP/v64/i4/p1045_1 ]
Test on functionals: [http://prola.aps.org/abstract/PRB/v59/i11/p7413_1]
CI-NEB:
d-band model: [http://prola.aps.org/abstract/PRL/v76/i12/p2141_1]
Ab initio thermodynamics:
[http://prl.aps.org/abstract/PRL/v84/i16/p3650_1]
[http://sfx.urv.cat/urv/cgi/core/sfxresolver.cgi?tmp_ctx_svc_id=1&tmp_ctx_obj_id=1&service_id=1000000000000460&request_id=624284&rft.year=2003&rft.volume=118&rft.issue=24&rft.spage=11179]
[http://prb.aps.org/abstract/PRB/v67/i8/e085410]
Universality and related concepts:     
[http://www.sciencedirect.com/science?_ob=ArticleURL&_udi=B6WHJ-4C4BK02-2&_user=1517337&_coverDate=05%2F15%2F2004&_alid=685117810&_rdoc=8&_fmt=full&_orig=search&_cdi=6852&_sort=d&_docanchor=&view=c&_ct=29&_acct=C000053456&_version=1&_urlVersion=0&_userid=1517337&md5=18bed248f00f637918096b4132a79e66]
[http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=PRLTAO000099000001016105000001&idtype=cvips]
[http://pubs.acs.org/cgi-bin/article.cgi/jacsat/2001/123/i34/pdf/ja010963d.pdf]
Linear-scaling relationships:
[http://prl.aps.org/abstract/PRL/v99/i1/e016105]
[http://www3.interscience.wiley.com/journal/119163499/abstract]
Bronsted-Evans-Polanyi relationships:
[]
Multidimensional analysis:
[http://www3.interscience.wiley.com/journal/119230116/abstract]
Bayesian: [http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=PRLTAO000095000021216401000001&idtype=cvips]
Concepts of Modern Catalysis And Kinetics: [http://www.catalysis.nl/kica/]
=Other Materials=
*[[Photos (people, cluster etc)]]
*'''Computational scaling'''
[[Image: Computational_scaling.pdf‎ ]]
* [[Image:Gerard.pdf]]
*'''Scipio'''




=Old structure=
=Old structure=
'''This section is equivalent to the old page, and will be deleted.'''
'''Some of the links are dead'''


*[[Photos (people, cluster etc)]]
*[[Photos (people, cluster etc)]]

Revision as of 13:39, 23 October 2012

go back to Main Page, Group Pages

Setting up a calculation with VASP

Procedures

How to construct a Surface from a Bulk with Materials Studio: bulk-surface

How to make easily a Nudged Elastic Band Method (NEB).

How to 1. find the transition state using Improved Dimer Method (IDM) and 2. sample the path with Intrinsic Reaction Coordinate (IRC)

→ PDF slides (File:2011-03-30-IDM-IRC.pdf) or compressed original PPT slides: (File:2011-03-30-IDM-IRC.tgz)


Physical Properties

  • Cohesive Energies:

Cohesive Energies data in a pdf document: File:Cohesive Energies.pdf

  • Platinum Group Metals properties

Lots of data on metals and alloys: [1] [2]


  • Crystal structures:

Wyckoff's Crystal Structures, vol. 1 File:CrystalStructures Wyckoff vol1.pdf

Crystal Lattice-structures: http://cst-www.nrl.navy.mil/lattice/

American Mineralogist Crystal Structure Database: http://rruff.geo.arizona.edu/AMS/amcsd.php

Crystal lattice prototypes [3]

Rutile related structures


  • Own database on Crystal structures:

Calculated Cell parameters for some transition and noble metals.

Calculated Cell parameters rutile-anatase for some rutile and anatase structures.


Tools

  • MatWeb Conversions

A useful unit converter: 

http://www.matweb.com/tools/conversion.asp


Useful Readings

  • List of very useful papers

Fundamentals of Plane Wave calculations: [4] Test on functionals: [5] CI-NEB: d-band model: [6]

Ab initio thermodynamics: [7] [8] [9]

Universality and related concepts: [10] [11] [12]

Linear-scaling relationships: [13] [14]

Bronsted-Evans-Polanyi relationships: []

Multidimensional analysis: [15]

Bayesian: [16]

Concepts of Modern Catalysis And Kinetics: [17]


Other Materials


  • Computational scaling

File:Computational scaling.pdf



  • Scipio


Old structure

This section is equivalent to the old page, and will be deleted. Some of the links are dead



  • MatWeb Conversions

A useful unit converter: 

http://www.matweb.com/tools/conversion.asp


  • Cohesive Energies:

Cohesive Energies data in a pdf document: File:Cohesive Energies.pdf


  • Platinum Group Metals properties

Lots of data on metals and alloys: [18] [19]


  • Crystal structures:

Wyckoff's Crystal Structures, vol. 1 File:CrystalStructures Wyckoff vol1.pdf

Crystal Lattice-structures: http://cst-www.nrl.navy.mil/lattice/

American Mineralogist Crystal Structure Database: http://rruff.geo.arizona.edu/AMS/amcsd.php

Crystal lattice prototypes [20]

Rutile related structures


  • Own database on Crystal structures:

Calculated Cell parameters for some transition and noble metals.

Calculated Cell parameters rutile-anatase for some rutile and anatase structures.


  • Procedures:

How to construct a Surface from a Bulk with Materials Studio: bulk-surface

How to make easily a Nudged Elastic Band Method (NEB).

How to 1. find the transition state using Improved Dimer Method (IDM) and 2. sample the path with Intrinsic Reaction Coordinate (IRC)

→ PDF slides (File:2011-03-30-IDM-IRC.pdf) or compressed original PPT slides: (File:2011-03-30-IDM-IRC.tgz)


  • List of very useful papers

Fundamentals of Plane Wave calculations: [21] Test on functionals: [22] CI-NEB: d-band model: [23]

Ab initio thermodynamics: [24] [25] [26]

Universality and related concepts: [27] [28] [29]

Linear-scaling relationships: [30] [31]

Bronsted-Evans-Polanyi relationships: []

Multidimensional analysis: [32]

Bayesian: [33]

Concepts of Modern Catalysis And Kinetics: [34]


  • Computational scaling

File:Computational scaling.pdf



  • Scipio
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