Stack Exchange
log in sign up chat discuss faq users badges

Area 51 » Science

84
followers
Follow It!
Share This

Materials Modeling

Proposed Q&A site for materials design and spectroscopy.
flag

1
vote
1
answer

Persistent bugs hindering many of our users from participating

3h ago user1271772 1,002
2
votes
2
answers

Ways to promote this site within the community

2d ago rashid 154
4
votes
1
answer

What type of campaign message was used, to attract 17 new users within 1 hour?

dec 10 at 9:29 Henry WH Hack v2.1.3 2,672
5
votes
2
answers

Confused by a message about e-mail I didn't catch, am I okay?

dec 4 at 0:44 Senegal 49
13
votes
0
answers

We have a sponsor willing to donate a lot of money, is this even possible/allowed before being approved for Beta?

aug 24 at 2:28 user1271772 1,002

show 2 more discussions
discuss this proposal

55 Example Questions

active newest votes
up vote 14 down vote
Is there a database where we can find previously determined geometries of materials?
added by user1271772 Aug 20 at 2:32
link|flag
up vote 12 down vote
Is it practical to model materials using Gaussians?
added by user1271772 Aug 20 at 1:52
link|flag
up vote 12 down vote
Which is the best functional to use for Transition metal geometry optimization?
added by QMlab Aug 25 at 0:31
link|flag
up vote 11 down vote
How can I reduce computational cost before running HSE06 to reduce underestimating errors in GGA bandgaps?
added by etienne palos, edited by warren Aug 29 at 19:23
link|flag
up vote 10 down vote
Why are there no correlation consistent basis sets for potassium that are generally contracted?
added by user1271772 Aug 20 at 1:47
link|flag
up vote 10 down vote
How are space groups fundamentally different from point groups?
added by user1271772 Aug 20 at 1:50
link|flag
up vote 10 down vote
Are plane wave basis sets re-optimized for each material?
added by user1271772 Aug 20 at 1:54
link|flag
up vote 10 down vote
Is there any program that supports k-points for USPPs when doing CPMD modeling materials?
added by GRH_KPL Aug 20 at 16:57
link|flag
Should it be "doing CPMD modeling of materials" not just "doing CPMD modeling materials"? – user1271772 Aug 20 at 20:51
up vote 10 down vote
Is there any hybrid of Gaussians and plane waves that is accepted as mainstream for materials modeling?
added by GRH_KPL Aug 20 at 17:01
link|flag
up vote 10 down vote
Has materials modeling made any specific contribution to the success of perovskite solar cells, or has it only been experimental?
added by Kitchener Aug 20 at 18:22
link|flag
up vote 10 down vote
What specifically was it, that helped perovskites become so popular?
added by Kitchener Aug 20 at 18:33
link|flag
up vote 10 down vote
What specific role does materials modeling play, in the optimising and improving of multi-junction solar cells?
added by Kitchener Aug 20 at 18:39
link|flag
up vote 10 down vote
How do I generate an amorphous polymer unit cell for polystyrene?
added by Geoff Hutchison Aug 22 at 22:14
link|flag
up vote 10 down vote
What programs allow molecular / atomic dynamics simulations?
added by Geoff Hutchison Aug 22 at 22:16
link|flag
up vote 10 down vote
Are there any alternative (cheaper) methods to DFPT for phonon dispersion calculations?
added by etienne palos Aug 22 at 22:19
link|flag
up vote 10 down vote
Is there a database where we can find U values (DFT+U) for different species?
added by etienne palos Aug 22 at 22:23
link|flag
up vote 10 down vote
What are the similarities and differences between DFT codes VASP, Abinit, Quantum ESPRESSO and Wien2K?
added by etienne palos Aug 22 at 22:27
link|flag
up vote 10 down vote
What are the uncertainties and computational cost of some of the most used methods used in quantum chemistry for computing energies?
added by user1420303 Aug 22 at 22:46
link|flag
up vote 10 down vote
I plan to compute the energy elimination curve of F from H3CF using MP2/cc-pVDZ. Is this a reasonable choice?
added by user1420303 Aug 22 at 22:55
link|flag
@user1271772 I updated the question. Is this better? – user1420303 Aug 23 at 0:09
@user1420303: Yes! Much more specific than saying "calculate X for Y using Z" !! – user1271772 Aug 23 at 0:11
up vote 10 down vote
Do eigenvalues in DFT mean anything?
added by QMlab Aug 25 at 0:05
link|flag
"Do eigenvalues in DFT mean anything?" Just a small grammar correction :) – user1271772 Aug 25 at 4:07
up vote 10 down vote
What is the difference between unitary coupled cluster and conventional coupled cluster?
added by QMlab Aug 25 at 0:22
link|flag
up vote 10 down vote
Has ML (Machine Learning) had any success in predicting materials with a desired functionality?
added by user205368 Aug 27 at 18:17
link|flag
up vote 10 down vote
Can someone explain how the COSMO (Conductor-like Screening Model) works and how to properly apply it? I can use MOLCAS, Turbomole, MOLPRO, or ORCA.
added by user205368 Aug 27 at 18:29
link|flag
up vote 10 down vote
How to determine cut off energy in plane wave calculations for periodic systems in material modeling
added by Paulie Bao Sep 10 at 1:47
link|flag
up vote 10 down vote
How is charge transfer modeled for periodic systems?
added by Tyberius Sep 19 at 18:38
link|flag
up vote 10 down vote
Is there any open source code able to perform both orbital- and real-space QMC calculation?
added by Mohammad reza Hosseini Sep 25 at 10:05
link|flag
up vote 10 down vote
How to create a surface with fractional dimension (not integer dimension)? Is it possible to do it using Atomic Simulation Environment (ASE) code?
added by user83684 Sep 27 at 8:31
link|flag
up vote 10 down vote
What are some examples for results obtained from modeling materials having had a direct impact in discovery of new materials?
added by rashid Sep 30 at 9:24
link|flag
up vote 6 down vote
Which method is the most reliable to diabatically optimise excited states in transition metal complexes?
added by Phillip Seeber Sep 8 at 22:21
link|flag
up vote 5 down vote
Can we force CFOUR to cache T3 and T4 amplitudes in the NCC module? I'm modeling the material graphene.
added by user205368 Aug 27 at 18:20
link|flag
up vote 5 down vote
How to choose pseudo potential in frozen core electronic structure calcualations in material modeling?
added by Paulie Bao Sep 10 at 1:40
link|flag
up vote 5 down vote
What is the common method used to find transition states in material modeling?
added by Paulie Bao Sep 11 at 13:42
link|flag
up vote 3 down vote
Why have 7-J (7-junction) solar cells not been explored (or at least, not yet been featured in the NREL cell efficiency plot)?
added by Kitchener Aug 20 at 18:42
link|flag
up vote 2 down vote
What are the simplest ways to compute ionization energies of all occupied orbital of materials?
added by QMlab Aug 25 at 0:08
link|flag
up vote 2 down vote
How to decide if the material in question has multi-reference character?
added by QMlab Aug 25 at 0:26
link|flag
up vote 2 down vote
Why more symmetrical space-group is always preferred in the structure solution? Does higher symmetry lead to higher stability?
added by Suraj Mahato Aug 25 at 4:02
link|flag
up vote 2 down vote
What is the largest system that current STEOM-CC could investigate.
added by Paulie Bao Sep 16 at 17:35
link|flag
up vote 2 down vote
What programs compute the exchange-correlation two-electron integrals for Kohn -Sham DFT?
added by Tyberius Sep 19 at 18:45
link|flag
up vote 2 down vote
How does a complete basis set remove Pulay forces?
added by Tyberius Sep 19 at 18:48
link|flag
up vote 1 down vote
In the context of finite element modeling of materials, what is meant by "isoparametric parameter" ?
added by GRH_KPL Aug 20 at 16:37
link|flag
1 2 next

Log in or register to propose your own example question!

This proposal is in:

Definition

The topic and audience are still being decided. It needs:

  • 0 more followers
  • 12 more questions with a score of 10 or more

to move to the next phase.

proposed by

user1271772
12.7k●3●43●190

3 months ago (edited 18 days ago)

viewed

2,140 times

latest activity

today

followers

users also following

16.7% Tesla
8.3% Tamil Language
7.1% Sanskrit Language
7.1% Drones and Model...
69.0% only this proposal

followers active in

15.5% Stack Overflow
8.3% Academia
8.3% Meta Stack Exchange
7.1% Chemistry
4.8% Worldbuilding
4.8% Puzzling

recent followers

added 1 hour ago
Samar Deep
51●2
added 2 hours ago
user206426
51●1
added 3 hours ago
I. Camps
51●2
added 6 hours ago
user206419
51●1
added 19 hours ago
Emil Zak
51●2
added 22 hours ago
Alex L.
51●2
added yesterday
user206398
51●1
added yesterday
Carnotic Song
51●2
added 2 days ago
stelios98
51●2
added 2 days ago
stochastic_newbie
51●2
added 2 days ago
user206361
51●1
added 2 days ago
Y. Zhai
51●2
added 2 days ago
Conestogo
51●2
added Dec 10 at 9:28
mcocdawc
2,984●2●17●58
added Dec 10 at 5:15
Qiming Sun
51●2
added Dec 9 at 23:11
Randy Hyatt
51●2
added Dec 8 at 8:24
Shafikur Rahman
3,685●4●18●37
added Dec 5 at 16:32
HMF
51●2
added Dec 4 at 13:06
che_kid
1,837●10●30
added Dec 4 at 10:32
user206195
51●1
added Dec 4 at 10:20
raj
51●1
added Dec 4 at 9:59
Andrew Soteriou
51●2
added Dec 4 at 8:19
ifconfig
5,667●9●41●119
added Dec 4 at 6:39
rigelbar
60●3
added Dec 3 at 0:03
Senegal
49●2
added Nov 27 at 22:44
yogendra singh
51●2
added Nov 25 at 1:59
suksmono
51●2
added Nov 25 at 0:51
Peter Morgan
51●2
added Nov 24 at 18:17
Gordon
51●2
added Nov 24 at 14:35
user206071
51●1
added Nov 22 at 2:17
Michael Chatiskatzi
542●19
added Nov 16 at 22:27
Alex Buccheri
51●2
added Nov 15 at 23:13
user206012
51●1
added Nov 15 at 18:34
Roman Korol
51●2
added Nov 15 at 17:54
user206008
51●2
added Nov 14 at 10:34
kiamlaluno ♦ 1
315k●166●797●1556
added Nov 12 at 11:21
Robert Columbia
61.1k●39●268●737
added Nov 9 at 22:49
JCPedroza
22.5k●16●117●264
added Nov 5 at 23:52
Bassie-c
812●3●24
added Nov 4 at 2:26
Hang Hu
51●2
feed icon proposal feed
faq | blog | legal | privacy policy | contact us | feedback always welcome
site design / logo © 2019 Stack Exchange Inc; user contributions licensed under cc-wiki with attribution required
rev 2019.10.25.559