How to implement TB-mBj in my calculations?

25 August 2023 0 8K Report

Hi, I want to know how to implement TB-mBj in my DFT calculations in Quantum Espresso. Should I modify my input file or should I change my pseudopotentials? If so where can I find the specific pseudopotentials?

Thanks in advance

Badges
Science topic

More Hannah Jeniffer's questions See All

Should a defect induced structure be optimized in a DFT calculation?

I'm trying to study the effects of introducing vacancy defects in my material. If I optimize my structure and find the lattice parameter before introducing vacancy, should I again optimize my...

18 July 2024 1,794 2 View

GROMACS: Best restraint to keep ions out of the pore?

Hello everyone, I currently have a protein in a fully equilibrated membrane system. For the analysis I am running, I need to remove Na+ ions from the inside of the pore region. I would normally...

25 June 2024 4,579 4 View

Collaborations between higher education research institutes and Further Education settings in the UK?

I am looking for examples of research collaboration between higher education institutions (e.g. universities) and Further Education colleges (e.g. vocational colleges, adult education settings) -...

06 May 2024 5,088 0 View

Is there a suggested template to follow for a integrative literature review, using Whittemore & Knafl methodology?

I need to write a 5000 word, literature review and I have chosen an integrative review using Whittemore & knafl. I'm struggling to decide how I should best set this out, which topics to use in...

30 April 2024 364 0 View

Blade guard for Leica cryostat?

We have a Leica CM1520 cryostat which we use disposable blades in. Are there any covers or guards available for purchase to protect ourselves when cleaning up or mounting/removing the blade?

08 February 2024 2,478 0 View

Why are my TMS peaks at different ppm?

When analysing two samples with the H-NMR I prepared the two samples the exact same way at the same time, and put them in the H-NMR to measure right after each other. When analysing the results I...

16 January 2024 5,935 1 View

What are some good Study Material for DFT?

I am a beginner in Density Functional Theory calculations. I am using quantum espresso but to calculate phonon interactions, thermoelectric and other properties I feel I need to study basic...

09 October 2023 6,273 3 View

Is healing the soil microbiome effectively linked to promoting human health?

theory: soil microbiome directly influences human gut microbiome and factors of health -> modern, western culture favours and advertises fast food and processed food, which are...

01 October 2023 2,142 2 View

Passage Max for Human Microvascular Endothelial Cells?

Hello, I am new to working with human microvascular endothelial cells (bought from Sigma), and there is varying information on how many passages you can take these cells to and still get a...

26 September 2023 374 2 View

Seeking innovative approach for "finding the impact of influencers in sentiment analysis in social networks" for thesis topic?

I’m in the process of finalizing my thesis on sentiment analysis and influencer impact in social networks. One significant aspect I intend to address is finding an innovative and effective method...

18 August 2023 5,927 0 View

How to use Density Functional Theory to calculate carrier mobilities of solid system?

Hello, everyone. I have tried to determine carrier motilities of some materials, by Density Functional Theory, using Quantum ESPRESSO. There are a few methods to do it, like a package called...

04 August 2024 8,891 1 View

How can I use DFT-D3 correction ( Siesta version 5.0.1)?

Dear Siesta Users, I installed Siesta 5.0.1 and I want to use Grimme's D3 correction. According to the 5.0.1 manual, I could use a few parameters to include the D3 correction in the...

27 July 2024 5,747 0 View

MDCI module in Orca software?

Dear Researchers, My question is associated with the "MDCI" method in Orca. Please let me clarify my question using a simple example: Suppose we are going to perform CBS extrapolation using "!...

21 July 2024 1,631 0 View

How can I calculate spin texture using Quantum Espresso for non-colinear case ?

I want to calculate the spin texture for the electronic band structure obtained from SOC calculation. Is there any way for calculation of spin texture using quantum espresso??

19 July 2024 8,570 1 View

What are the future implications of quantum computing on image processing algorithms?

Image Processing Algorithms, Quantum Computing.

17 July 2024 7,956 2 View

Given the current advances in Super Computation and Quantum Computing, what are the missing link between the Applied AI and Ultra Smart Cyberspace?

In recent years, quantum computing has emerged as a groundbreaking technology with the potential to revolutionize various fields, including artificial intelligence (AI). AI has already made...

17 July 2024 1,395 3 View

Assuming that the central philosophy of the Schrodnger equation is the cat in a box paradox, can this phylosipy be adjusted?

We assume that the cat in a box paradox may allow an additional approach to include multiple cats in the same box. We can now see two seemingly different views, quantum and classical. The...

13 July 2024 8,233 4 View

Unification of General Relativity and Quantum Mechanics is possible ?

How can anyone develop a theoretical framework that successfully unifies general relativity and quantum mechanics? how this new theory should accurately describe gravitational interactions at...

10 July 2024 5,040 8 View

How can quantum machine learning algorithms be optimized to harness the potential of quantum computing for enhancing data analysis ?

Quantum computing

09 July 2024 4,268 1 View

What is the recommended type of pseudopotentials for QE?

Hello dear colleagues and professors Please what is the recommended type of pseudopotentials for QE? ultrasoft or norm conserving?? And from where get all types of pseudos (us, nc, pbe,...

09 July 2024 9,539 5 View