Using supercell method to calculate the electron-phonon coupling

zhangjin - 2019-11-11

Dear ELk users,

Does anyone know the theory behind calculating electron-phonon coupling using supercell method in ELK? I can't find the reference about calculating electron-phonon coupling using supercell method in the manual.
I am curious that why the electron-phonon coupling calculation using supercell method is not available in Quantum espresso. It seems that only DFPT method for calculating electron-phonon coupling is available in Quantum espresso. Thank you!

Best,
Jin

J. K. Dewhurst - 2019-11-14

Hi Jin,

It should generate exactly the same results as DFPT. The only difference is that derivatives are calculated with numerical finite differences rather than being analytic.

Best wishes,
Kay.

zhangjin - 2019-11-15

Dear Kay,

Thank you for your explanation! Do you know are there any paper available
to compare the electron-phonon coupling calculated from supercell and DFPT
methods? It seems that most of the papers prefer to use DFPT method to
calculate electron-phonon coupling, I hardly see any of these paper using
the supercell method to calculate the superconducting properties.

Best regards,
Jin

On Thu, Nov 14, 2019 at 4:43 AM John Kay Dewhurst jkdewhurst@users.sourceforge.net wrote:

Hi Jin,

It should generate exactly the same results as DFPT. The only difference
is that derivatives are calculated with numerical finite differences rather
than being analytic.

Best wishes,
Kay.

Using supercell method to calculate the electron-phonon coupling
https://sourceforge.net/p/elk/discussion/897820/thread/7eb3ffe3e6/?limit=50#7da5

Sent from sourceforge.net because you indicated interest in
https://sourceforge.net/p/elk/discussion/897820/

To unsubscribe from further messages, please visit
https://sourceforge.net/auth/subscriptions/

alternate

TOP GUN - 2019-11-15

https://doi.org/10.1016/j.physc.2019.05.003
https://doi.org/10.1007/s10948-019-5134-0

On Fri, Nov 15, 2019 at 12:46 PM zhangjin zhangjin225@users.sourceforge.net
wrote:

Dear Kay,

Thank you for your explanation! Do you know are there any paper available
to compare the electron-phonon coupling calculated from supercell and DFPT
methods? It seems that most of the papers prefer to use DFPT method to
calculate electron-phonon coupling, I hardly see any of these paper using
the supercell method to calculate the superconducting properties.

Best regards,
Jin

On Thu, Nov 14, 2019 at 4:43 AM John Kay Dewhurst jkdewhurst@users.sourceforge.net wrote:

Hi Jin,

It should generate exactly the same results as DFPT. The only difference
is that derivatives are calculated with numerical finite differences
rather
than being analytic.

Best wishes,
Kay.

Using supercell method to calculate the electron-phonon coupling
<
https://sourceforge.net/p/elk/discussion/897820/thread/7eb3ffe3e6/?limit=50#7da5

Sent from sourceforge.net because you indicated interest in
https://sourceforge.net/p/elk/discussion/897820/

To unsubscribe from further messages, please visit
https://sourceforge.net/auth/subscriptions/

Using supercell method to calculate the electron-phonon coupling

Sent from sourceforge.net because you indicated interest in <
https://sourceforge.net/p/elk/discussion/897820/>

To unsubscribe from further messages, please visit <
https://sourceforge.net/auth/subscriptions/>

alternate

zhangjin - 2019-11-15

Dear Top Gun,

They are useful. Thank you!

Best,
Jin

On Fri, Nov 15, 2019 at 12:52 AM TOP GUN topngun@users.sourceforge.net
wrote:

https://doi.org/10.1016/j.physc.2019.05.003
https://doi.org/10.1007/s10948-019-5134-0

On Fri, Nov 15, 2019 at 12:46 PM zhangjin
zhangjin225@users.sourceforge.net
wrote:

Dear Kay,

Thank you for your explanation! Do you know are there any paper available
to compare the electron-phonon coupling calculated from supercell and DFPT
methods? It seems that most of the papers prefer to use DFPT method to
calculate electron-phonon coupling, I hardly see any of these paper using
the supercell method to calculate the superconducting properties.

Best regards,
Jin

On Thu, Nov 14, 2019 at 4:43 AM John Kay Dewhurst
jkdewhurst@users.sourceforge.net %0Djkdewhurst@users.sourceforge.net
wrote:

Hi Jin,

It should generate exactly the same results as DFPT. The only difference
is that derivatives are calculated with numerical finite differences
rather
than being analytic.

Best wishes,
Kay.

Using supercell method to calculate the electron-phonon coupling
<

https://sourceforge.net/p/elk/discussion/897820/thread/7eb3ffe3e6/?limit=50#7da5

Sent from sourceforge.net because you indicated interest in
https://sourceforge.net/p/elk/discussion/897820/

To unsubscribe from further messages, please visit
https://sourceforge.net/auth/subscriptions/

Using supercell method to calculate the electron-phonon coupling
https://sourceforge.net/p/elk/discussion/897820/thread/7eb3ffe3e6/?limit=25#7da5/2a98

Sent from sourceforge.net because you indicated interest in <
https://sourceforge.net/p/elk/discussion/897820/>

To unsubscribe from further messages, please visit <
https://sourceforge.net/auth/subscriptions/>

Using supercell method to calculate the electron-phonon coupling
https://sourceforge.net/p/elk/discussion/897820/thread/7eb3ffe3e6/?limit=25#7da5/2a98/f706

Sent from sourceforge.net because you indicated interest in
https://sourceforge.net/p/elk/discussion/897820/

To unsubscribe from further messages, please visit
https://sourceforge.net/auth/subscriptions/