The top student must be diligent

Sun Lina finally put down the switch in her hand, "The annual funding for the laboratory is only a few tens of thousands, and you have squandered it all. How are we going to get through the next 10 months?"

"Hmph, then listen to me honestly!"

Luo Mingya showed a triumphant expression.

Sun Lina admitted defeat and sat down in front honestly.

Luo Mingya continued to speak: "Then next..."

At this time, Xiao Yi raised his hand.

"Does Xiao have any questions?" Luo Mingya said.

"Excuse me, what is this TMD?"

Xiao Yi looked at the three letters TMD she wrote on the blackboard, and was very curious about what it meant.

First, rule out the most well-known answer.

"Oh, you mean this." Luo Mingya smiled: "This is transition-metal dichalcogenide, abbreviated as TMD."

"I see."

Xiao Yi nodded, and everyone present smiled knowingly.

The unexpected coincidence made the atmosphere in this conference room a little more relaxed.

"Let me continue." Luo Mingya said: "In short, this flexibility of TMD materials in physical properties can be traced back to their remarkable sensitivity to dimension, specific edge configuration and stacking sequence."

"The most common polymorph stacking sequence in TMD materials..."

"The polymorph phenomenon, that is, unconventional crystalline phases showing a mixture of stacking sequences, represents a powerful means to design and engineer new physical properties in two-dimensional materials."

"Inspired by this, the most important thing for our project is to achieve the first-principles calculation of the optoelectronic properties related to the 2H/3R polymorph in WS2 nanomaterials."

"This is the purpose of our project. I don't know if you have heard of the first principles needed in the process. It is the same as the density functional theory I mentioned to you before. It plays a relatively important role in computational materials science."

"It describes the behavior of atoms and electrons based on the Schrödinger equation in quantum mechanics. It does not rely on experimental data and empirical parameters. You only need to solve the Schrödinger equation to predict and calculate the properties of materials."

Xiao Yi listened to the other party's introduction, and his eyes lit up: "Does it also involve physics? Quantum physics?"

Luo Mingya nodded and smiled: "In fact, our major is called material physics and chemistry."

"Materials themselves are between physics and chemistry, and computational materials are a material direction that spans multiple fields such as chemistry, physics, computers, and mathematics. So no matter which discipline's methods are used, they can help our research."

"So next you may also need to learn some knowledge about quantum physics."

Xiao Yi waved his hand: "No big problem."

One is learning, and the other is also learning, it's nothing more than reading books.

He also learned mathematics in this way, it doesn't matter.

Luo Mingya nodded and looked at Xiao Yi with great appreciation.

Compared to her juniors, they couldn't even finish reading a paper. I don't know how Sun Lina recruited them. The key is that this woman doesn't teach them. In the end, it will be her turn to teach.

Tired.

Forget it. Put Xiao Yi and them together. They are too unworthy.

If we really talk about the achievements in their respective fields, she and Xiao Yi can only be far apart.

"Okay, these are the contents of our subject. Now our progress has reached the state density and band structure analysis, and the current problem is mainly focused on how to use computational methods to simulate it, so as to facilitate our research."

"I will send you the theoretical model we have determined now, as well as our algorithm. Um... you should know about algorithms and programs."

Xiao Yi nodded and said modestly: "I know a little bit."

Xu Ming and others beside him rolled their eyes.

Your mining software can be valued by a mine owner with tens of thousands of mining machines. Can you say that you only know a little bit about algorithms and programs?

Just kidding.

Luo Mingya nodded: "That's all, Xu Ming, show the model and algorithm to Xiao Yi."

"Well...Xiao Junior, see if there is any room for further optimization in the algorithm?"

Xu Ming opened his laptop, clicked on various files, and finally put them in front of Xiao Yi.

"Xiao Brother, that's it."

Xiao Yi nodded and started to read.

Although he didn't understand what the parameters in it meant, if he just talked about it from a mathematical point of view, he quickly commented: "The convergence speed and accuracy need to be improved."

"Well...the numerical solution method used can be improved first. I suggest considering using a more efficient iterative solver, especially when dealing with large-scale matrices. Introducing the multi-grid method is a good direction."

"Multi-grid?" Xu Ming's eyes lit up, "This idea is indeed possible! The multi-grid method does perform very well when dealing with large-scale problems."

But soon he frowned and thought again: "But the question is, how can we ensure that these improvements will not affect the stability and accuracy of the calculation?"

Xiao Yi glanced at Xu Ming. It seems that Xu Ming is also the original programmer of this research group.

Otherwise, I wouldn’t have thought of this problem so quickly.

He replied: “It can be combined with adaptive mesh refinement technology.”

"Adaptive grid..." Xu Ming thought for a moment, then clapped his hands: "Yes! I almost forgot about this technology! In this case, we only need to add calculation points in high-precision areas, and in other areas By maintaining a coarser grid, computing resources can be optimized.”

"Brother Xiao, do you think you have some understanding?"

Xiao Yi waved his hand and said with a smile: "It's all the same, it's all the same."

Luo Mingya asked at this time: "If this is the case, will we have to develop new code? Will it take more time?"

"This is no longer needed." Xiao Yi said: "Just make some modifications to the existing computing framework and integrate it. I suggest that we conduct a small-scale test first to verify the effectiveness."

"Well, let's do this. I'll give you an example now."

Next, Xiao Yi backed up the code first, and then began to modify the algorithm.

His actions immediately made several people present widen their eyes.

What kind of solid skills do you have to be able to make modifications on it with such confidence?

While revising, Xiao Yi also commented: "The calculation amount of first principles calculation feels a bit large. There seems to be a lot to calculate."

Luo Mingya nodded and explained: "Compared with density functional theory, first-principles calculations have higher computer requirements and require greater calculation costs, so we are looking for your help. , Anyway, the old antique server in our college cannot be counted on. "

Chapter 140 Learning and thinking about computational materials science

Xiao Yi smiled and said: "After I finish this, I will probably have to run it on your old antique server to do some small-scale calculations."

Luo Mingya had no choice but to say: "Okay, then I will have to reluctantly use that server later."

"She seemed to have said just now that dogs are not needed." Liu Chao whispered to Xu Ming next to him.

Unfortunately, Luo Mingya heard it. She looked over quietly and said, "Well, Junior Brother Liu, you and Xu Ming will be responsible for the garbage and sanitation in the laboratory this month."

"ah?"

Liu Chao's eyes suddenly widened.

Then he slapped himself on the mouth, "Why can't I control this mouth?"

Xu Ming laughed loudly and patted his shoulder: "Good brothers! We share blessings and share hardships!"

…

Soon, Xiao Yi optimized their algorithm. Without saying much, they returned to the computer room to conduct a small-scale simulation of the new algorithm.

Because it was just a small-scale simulation that didn't take long to run, they got the results quickly.

After Xiao Yi's optimization, the utilization efficiency of computing resources has increased by almost 20%, and both the convergence speed and calculation accuracy have been improved.

Although this does not directly help them obtain research results, it can greatly speed up the research process and save a lot of research time. From this point of view alone, it is very rare.

"Awesome! Xiao Shen."

Seeing this result, Xu Ming's eyes widened immediately and he exclaimed.

Others also expressed surprise.

Luo Mingya said: "Thank you, Junior Brother Xiao."

Xiao Yi smiled and waved his hand: "It's okay. After all, I am also a member of the research team now. Optimizing algorithms and other things are also my responsibility."

"Sun Lina, look at how humble Xiao Shen is, where are you? It's time to play again!"

Luo Mingya turned around and attacked Sun Lina. At this time, Sun Lina had already picked up the switch and started playing again.

"Don't cue, don't cue." Sun Lina waved her hand: "The world belongs to you young people. Let you young people do this kind of thing."

However, Luo Mingya silently took out her phone at this time and started playing a recording.

"Who is not an 18-year-old pure and lovely girl~"

"Ahhhh!!!"

Sun Lina immediately jumped up: "Luo! Ming! Ya! I will fight with you!!"

Then she rushed forward and tried to snatch Luo Mingya's mobile phone.

Xiao Yi and the others looked at this scene dumbfounded.