Exchange Correlations/Pseudopotentials?

15 November 2016 1 2K Report

Am in search of exchange correlations/pseudopotentials for the latest discovered elements like 113,114,117 and 118....... any leads? Quantum espresso webpage lacks this elements...any site that could be of help

James Sifuna

Thank you Baris.....You have really assisted.

Badges
Science topic

More James Sifuna's questions See All

Is there an English Translation of the Carl Moller text: ZUR VERGLEICHENDEN ANATOMIE DER SILURIDEN?

I recently came across an anatomy text by Carl Moller that was published in 1915 but it is in German or Dutch neither of which I can understand. I would like to know if there is an English...

10 August 2024 4,347 1 View

How to start a Molecular Dynamics Simulation?

Is it possible to conduct a molecular dynamics simulation to see the effects of a specific carbohydrate on the structure of lipids (e.g., micelle structure)? I am a beginner in this field and plan...

03 August 2024 3,371 3 View

Comparison of Methanol and ethanol treatment on collagen based scaffolds?

Kindly share a research paper that explains the effect of Methanol and ethanol treatment on collagen based scaffolds. How it increases porosity and swelling. Kindly help me find a paper. Thank you

24 July 2024 3,937 0 View

How to solve the question of ansys fluent?

Regarding the system coupling issue where the update of the solution component fails, the system coupling update for fluid flow (Fluent) triggered an exception: "Update Solution Failed."

30 June 2024 7,894 1 View

What is the problem with the request website?

I try to send papers to everyone who requests one and have a 93% rating. For over a year, I have received notices from ResearchGate that I have 18 open requests, including from a particular...

23 June 2024 5,844 1 View

Design a spectral filter?

How can I design a spectral filter by diffraction grating in Mamyshev oscillator? Is there any formula or article that I can refer to?

16 June 2024 1,231 1 View

Optimal conditions for lentiviral transduction of B-ALL cells (I'm using Nalm6 cells)?

Dear Esteemed Researchers, I am currently waist-deep into the literature to determine the optimal cell density and transduction volume for lentiviral transduction conducted in 24- and 48-well...

10 June 2024 4,167 0 View

Laser Capture Microdissection using Zeiss Palm microbeam instrument ..?

Dear Researchgate community. Is anyone doing laser capture microdissection using the Zeiss Palm microbeam instrument? If so, do you have an alternate (non-Zeiss) source for 500uL adhesive...

06 June 2024 5,117 2 View

Please, how can I calculate sample size from a population using G power?

I am working on a research and I need to determine what sample size to use for the study.

24 May 2024 2,416 3 View

Analyzing catch from gillnets with multiple mesh sizes?

Hello: I'm working on a database that includes catches from fishers who are stringing nets together with different mesh sizes. To reduce inconvenience for the fishers, the fish data were pooled....

22 May 2024 2,915 0 View

1. If I can quantize the atom using this hyperbolic spiral and classical physics, could nature do the same?

If we map as a continuous motion an ionising electron (beginning its journey at n=1) in an H atom, a specific hyperbolic spiral appears (see animation). When we solve this spiral formula, we find...

07 August 2024 5,343 2 View

How are iso-frequency contours plotted?

Let's say we have a standard, regular hexagonal honeycomb with a 3-arm primitive unit cell (something like the figure attached; the figure is only representative and not drawn to scale). The...

07 August 2024 1,937 1 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 8,894 1 View

CAD File of human's & rat's respiratory airways ?

Dear all, I am working on particle deposition in human's & rat's respiratory airways using CFD and I am looking for the 3D CAD file for my simulations (STEP or IGES format). If somone has such...

29 July 2024 1,092 2 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 5,748 0 View

Is the zero-zero component of the metric tensor equal to 1 for accelerating reference frames?

Consider the case of negligible gravity but there is an accelerating reference frame. Its origin traces out a trajectory, or world line, seen in some inertial reference frame. The Lorentz metric...

24 July 2024 1,608 15 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 1,632 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 8,571 1 View

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

Image Processing Algorithms, Quantum Computing.

17 July 2024 7,958 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 1,398 3 View