hello every body
i want determine the optical absorbance spectrum of organic-inorganic perovskite with the help of quantum esspreso code. is it possible? if yes how can I do it?
thank a lot
hello i want to simulate a solar cell with a new optical absorption spectra intensity that i calculated by DFT. i want to know that can i use the normalized spectra in scaps or other simulation...
09 October 2018 8,735 1 View
hello every one I want to calculate band gap of some materials but i want to know can i calculate it by just a scf run or i must calculate it by band run after svf in quantum espresso?
05 June 2018 7,434 13 View
hello every one I am working on DFT simulation whit Quantum espresso package. I know that for calculate band structure, we should first run a SCF calculation and then Change a bit scf input to...
04 May 2018 8,006 4 View
Im looking for below properties for some materials which are used in solar cells: bandgap (eV) electron affinity (eV) dielectric...
03 April 2018 8,563 1 View
hello everyone I want to simulate some materials like methylammonium and some thing else in quantum espresso but i dont know that how can I find input data like ibrav , nat, atomic...
01 February 2018 6,147 3 View
I red some paper about quantum espresso code and saw that they worked on structurical , electrinic and optical properties of some materials like MAPbI3 and FAPbI3 and . . . but I dont know whats...
31 December 2017 4,508 0 View
I am working on perovskite solar cells UV stability and Im looking for a software which can simulate PSCs to determine its stability. I know some software to determine solar cells...
09 October 2017 317 11 View
I am looking to effect of different materials on the perovskite solar cells stability under UV_light and I want to simulate UV degration effect upon perovskite solar cells but I dont know how can...
09 October 2017 931 3 View
hello every one i am looking for electron affinity of FAPbI3 perovskite because i want to simulate a FAPbI3 solar cell. but i cant find the important value of electron affinity in any reference...
01 January 1970 3,762 7 View
How to calculate the RMSD values for a MD simulation using MOE?
07 August 2021 0 0 View
When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.
16 June 2021 0 0 View
In physics, the description of the properties of light generally refers to its wavelength (nm), while in the range of microwaves and radio waves we refer to the frequency of a signal (e.g. kHz or...
03 March 2021 1,682 3 View
Beginner level books. High level books. Analytical Number Theory. Algebraic Number Theory. Combinatorical Number Theory. Books about partitions. Books about primes.
03 March 2021 7,174 5 View
Hi all, I am validating a polyclonal antibody raised against human ANT4, through WB and ICC. In most of my controls, the antibody shows very little off-target binding, but when I pre-incubate the...
03 March 2021 5,999 3 View
Hi, Could you help me to get the latest (2019, 2020) solar resource data for a particular site in JAPAN? PV GIS and NSRDB data are not in reach to JAPAN, I'm looking for some other database for...
03 March 2021 961 3 View