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Some theories and techniques from my tutor
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关注：
1）只有离开了才知道珍惜，在组里的时候一直没来得及整理与消化
2）However, it's better late than never.
1. 2013-11-24
Not easy to read, but a great resource for seeing relationships between crystal structures. The full text is electronically available through our library
Symmetry relationships between crystal structures applications of...
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Database: | Cornell University Library |
Author/Creator: | Müller, Ulrich, 1940 July 6- |
Title: | Symmetry relationships between crystal structures [electronic resource] : applications of crystallographic group theory in crystal chemistry / Ulrich Müller ; with texts adapted from Hans Wondratschek and Hartmut Bärnighausen. |
Published: | Oxford : Oxford University Press, 2013. |
Description: | 1st ed. |
| | 1 online resource (xvi, 332 p.) : ill. |
Electronic Access: | |
Restrictions: | Access is restricted to licensed institutions. |
Google Books: |
2013-10-28
Friends of Chemical Bonding,
this is to let you know that my group has just finished the LOBSTER (Local-Orbital Basis Suite Towards Electronic Structure Reconstruction) computer program which calculates COHPs, COOPs and also accurate local DOS directly (!) from plane-wave (e.g., VASP) output. The LOBSTER manual is attached to this mail, and the program itself can be downloaded free of charge from the following website:
http://www.cohp.de
Have fun with LOBSTER!
RD
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2013-10-18
Hello,
ChemDraw Standard is now available for download from http://sitelicense.cambridgesoft.com/sitelicense.cfm?sid=683. It will allow anyone with a @cornell.edu or @med.cornell.edu email address to obtain the software.
You will receive your license code via email, but if for some reason you don’t receive it you can also retrieve your license codes from http://www.cambridgesoft.com/membership/services/downloads/.
User having trouble obtaining the software or your license code should contact CambridgeSoft Customer Service at informatics.customer_service@PERKINELMER.COM or 781-663-8011. Chemistry IT is limited in what support we can provide. Please when possible, please contact CambridgeSoft Customer Service for any issues with this software.
Have an great weekend.
Chemistry IT
Professor Dr. Richard Dronskowski
Chair of Solid-State and Quantum Chemistry, RWTH Aachen, D-52056 Aachen
eMail: drons@HAL9000.ac.rwth-aachen.de Web:
http://www.ssc.rwth-aachen.de
Tel: +49 (0) 241 80-93642 Fax: +49 (0) 241 80-92642
2013-10-3
Hi Toby,
I was thinking about the pressure equation you wrote in the blackboard today, and I found the attached reference from Richard Martin's book "Electronic Structure: Basic Theory and Practical Methods".
From Eq. G.4, we can see that E_total instead of E_e goes to the nominator.
Here, E_total = E_e + E_ion + E_e-ion.
Although E_e does not depend on isotope atoms, but E_ion and E_e-ion do. In VASP, I think you can change the atom mass in potential files (POTCAR) to simulate the isotope effects. Therefore, the pressure of a system with isotope atoms is still well defined.
Please let me know if any comments and thoughts.
Best wishes,
Houlong Zhuang
2013-09-16
For people who want to use Natural Orbital Analysis in Firefly
The version of NBO (v. 5.0) what I have used is my private version that I got as former member of Prof. Nemukhin's group.
I think you can use it if you need. This program is rather small and I can send it to you by email.
Also, I have used this program as it is implemented in Firefly (v. 5.9, I have license for it). I can send this license to you as well. Firefly is installed on Helios as well as on KAUST and EFree clusters.
best regards,
Andrey
To initiate NBO analysis on the top of converged wavefunction in Firefly, it is necessary to ad these two lines:
$LICENSE NBOLID=1 NBOKEY=57C9E756 $END
$NBO $END
The first line is about license, in the second line you can add some NBO-keywords like bndidx (for Wiberg bond indexes to be calculated) and so on.
Hi, people,
Andrey Rogachev was a consistent user of a program for molecular calculations called Firefly, described in http://classic.chem.msu.su/gran/gamess/index.html. He has it installed on Helios, the EFree Cluster and at KAUST. Just in case you would like to try it…
2013-09-02
Dear ADF newsletter subscriber,
A brief summary of the contents of our September 2013 newsletter, which is now available online:
- 2013.01b subrelease available for download, including improvements and bug fixes
- please subscribe now to the ADF mailing list to discuss with users and developers
- EU project with SARA and VANCIS including GPU acceleration and cloud computing
- good news for developers, new personnel
- recent highlights from the literature
On behalf of the SCM team, thank you for your continued interest in ADF.
With kind regards,
Fedor Goumans
PS: should you no longer wish to receive our newsletter in the future, please reply with 'remove' in body or subject.
-- Dr. T. P. M. (Fedor) GoumansBusiness DeveloperScientific Computing & Modelling NV (SCM)Vrije Universiteit, FEW, Theoretical ChemistryDe Boelelaan 10831081 HV Amsterdam, The NetherlandsT +31 20 598 7625F +31 20 598 7629E-mail: goumans@scm.comhttp://www.scm.comA brief summary of the contents of our September 2013 newsletter, which is now available online:
- 2013.01b subrelease available for download, including improvements and bug fixes
- please subscribe now to the ADF mailing list to discuss with users and developers
- EU project with SARA and VANCIS including GPU acceleration and cloud computing
- good news for developers, new personnel
- recent highlights from the literature
On behalf of the SCM team, thank you for your continued interest in ADF.
With kind regards,
Fedor Goumans
PS: should you no longer wish to receive our newsletter in the future, please reply with 'remove' in body or subject.
2013-05-23
Hi, people,
Yuta has located a readable introduction to molecular electronic, which addresses some of the questions that bothered us – definitions, dissipation. These chapters come from a textbook by Sopriyo Datta at Purdue; they were downloaded from his website https://nanohub.org/groups/supriyo_datta/NEGF, to which we will return.
The material is well-thought through in a teaching mode, I feel, and clarified a lot for me. Next we will find an introduction to Green’s functions.
2013-03-26
Some useful guidelines for writing
http://article.sapub.org/10.5923.j.edu.20130302.04.html
http://article.sapub.org/10.5923.j.edu.20130302.04.html
An Essay on Scientific Writing The essay deals with sentence structure, style, and logical flow when writing scientific text. Ten suggestions for optimizing sentences are presented followed by ten published examples of stylistic variations. Although the emphasis is on chemistry, the recommendations are applicable to all areas of non-fiction writing. |
https://blog.sciencenet.cn/blog-567091-796684.html
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