[CP2K-user] [CP2K:13736] TDDFT on periodic system - Is it possible?

[Matt W]

In a broadly similar way that you have underestimated energies for charge 
transfer transitions due to the XC functional not describing the 
electron-hole interaction in the gas phase you get similar underestimations 
of transition energies between delocalized or charge separated solutions. 
This means that the band gaps of materials generally aren't changed from 
the HOMO-LUMO when you use TDDFT at the GGA level. Hybrid functionals may 
offer a partial solution for at least some states. 

Matt

On Monday, August 10, 2020 at 3:18:59 PM UTC+1 mdsi... at gmail.com wrote:

> Prof. Hutter,
>
> I've never ran periodic TDDFT calculations, only gas phase.  Are you able 
> to give a little more information on "usual warnings"?
>
> Thanks,
> Dave
>
>
> On Monday, August 10, 2020 at 7:39:50 AM UTC-4, jgh wrote:
>
>> Hi 
>>
>> yes, it is possible see the regtest-tddfpt-X directories for 
>> examples. The usual warnings for TDDFT and periodic systems 
>> apply 
>>
>> The important input section is 
>> &FORCE_EVAL 
>>   &PROPERTIES 
>>     &TDDFPT 
>>
>> regards 
>>
>> Juerg Hutter 
>> -------------------------------------------------------------- 
>> Juerg Hutter                         Phone : ++41 44 635 4491 
>> <+41%2044%20635%2044%2091> 
>> Institut für Chemie C                FAX   : ++41 44 635 6838 
>> <+41%2044%20635%2068%2038> 
>> Universität Zürich                   E-mail: h... at chem.uzh.ch 
>> Winterthurerstrasse 190 
>> CH-8057 Zürich, Switzerland 
>> --------------------------------------------------------------- 
>>
>> -----c... at googlegroups.com wrote: ----- 
>> To: "cp2k" <c... at googlegroups.com> 
>> From: "MD Simulation" 
>> Sent by: c... at googlegroups.com 
>> Date: 08/07/2020 01:09PM 
>> Subject: [CP2K:13736] TDDFT on periodic system - Is it possible? 
>>
>> Hello, 
>>
>> I have a polymer in a a periodic cell.  I would like to calculate the 
>> UV-Vis using TDDFT.  Is that possible in CP2K 7.0?  If so, what commands 
>> should I be looking at? 
>>
>> Thanks, 
>> Dave   
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