Núria López and Group: Difference between revisions
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*How to 1. find the transition state using ''Improved Dimer Method (IDM)'' and 2. sample the path with ''Intrinsic Reaction Coordinate (IRC)'' | *How to 1. find the transition state using ''Improved Dimer Method (IDM)'' and 2. sample the path with ''Intrinsic Reaction Coordinate (IRC)'' | ||
:→ PDF slides | :→ PDF slides [http://aliga.iciq.es/wiki/index.php/Image:2011-03-30-IDM-IRC.pdf] or compressed original PPT slides: [http://aliga.iciq.es/wiki/index.php/Image:2011-03-30-IDM-IRC.tgz] | ||
*How to perform ''DFT + U'' calculations in ''VASP'' (''[[DFT + U]]''). | *How to perform ''DFT + U'' calculations in ''VASP'' (''[[DFT + U]]''). | ||
Revision as of 13:49, 22 July 2015
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Administrative Guidelines
Policy on Business Travels (conferences, etc.)
Setting up a calculation with VASP
Procedures
- How to find the lattice parameter of a bulk solid and how to do the Birch-Murnaghan fitting
- How to do a conformational search.
- How to simulate adsorption processes.
- 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)
- How to perform DFT + U calculations in VASP (DFT + U).
- How to do Molecular Dynamics with VASP
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: [3] [4]
- Crystal structures:
Wyckoff's Crystal Structures, vol. 1 File:CrystalStructures Wyckoff vol1.pdf
Crystal Lattice-structures: [5]
American Mineralogist Crystal Structure Database: [6]
Crystal lattice prototypes [7]
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: [8]
- Energy Conversion
Add it to your bookmarks!: [9]
- SciHub
To «read» those papers to which we have no access: [10]
It currently works only when accessed via a Russian-based proxy server, otherwise you'll see "temporarily closed. download archived papers at libgen.org" message
- Electronic book database
To download technical books and print them for your personal use: [11]
Useful Readings
- List of very useful papers
Fundamentals of Plane Wave calculations: [12] Test on functionals: [13] CI-NEB: d-band model: [14]
Ab initio thermodynamics: [15] [16] [17]
Universality and related concepts: [18] [19] [20]
Linear-scaling relationships: [21] [22]
Bronsted-Evans-Polanyi relationships: [23]
Sabatier contour plots: [24]
Bayesian: [25]
Concepts of Modern Catalysis And Kinetics: [26]
Other Materials
- Procedure: Creating a booklet
- Computational scaling File:Computational scaling.pdf
- Scipio
The group in Social Media
ERC WEBSITE [27]
ERC FACEBOOK [28]
TWITTER @TheorHetCatICIQ