The top student must be diligent.

Chapter 144 What if, I mean what if, we propose a new computational framework

"finished……"

Looking at the three new models on the computer, Xiao Yi let out a long sigh.

Although it was not easy to complete, he finally got it done.
"Let's run now and try it."
See what the results are and whether they can meet the needs.

The key to whether a computational model is good or not is to see whether the simulation results match the experimental results.

If the simulation results match the experimental results, it means that the theoretical model and calculation method used are reliable, which will enhance confidence in the calculation model. This model can also be used for further predictions, such as through material screening to find materials with better performance.

In addition, this model can also be used to calculate the properties of materials under other conditions, such as extreme conditions that are difficult to achieve in some experimental environments, which can greatly save experimental costs.

Without any nonsense, Xiao Yi directly connected the model to the server and started calculating.

He basically stayed in the Entrepreneurship Center during this period, and it became a good study room.

If he went to the study room in the library, he would inevitably be recognized, especially now that school had started. From time to time, someone would want to get to know him or ask him for a friend seat.
As time passed, the final result came out.

After packing up the results, he went out, left the Entrepreneurship Center and headed for the Institute of Materials.

These results need to be compared with experimental data, but the experimental data is in the laboratory, which he does not have.

Soon we arrived at Luo Mingya's laboratory.

Ok……

No one is here.

Thinking about the message I saw in the group yesterday, it seems that they are going to hold a group meeting today.

That should be in the conference room.

Sure enough, when I arrived at the door of the conference room, I heard Luo Mingya's voice coming from inside.

"Well, Yuanyuan did a good job. The workload last week was quite heavy. If you work hard on that project, you will definitely have a chance of getting into Zone 1."

"The next person to report is...Sun Lina, it's your turn. What did you do last week?"

Xiao Yi: “…”

Well, this is the opposite of Tiangang's thing, he is already used to it.

He opened the back door and walked in.

At this time, Sun Lina also walked onto the stage and opened her PPT.

Just when everyone thought she had actually done some work last week, when they turned the page of the PPT, they found that it was all about some second-hand gamer's card drawing records.

She said proudly: "Look, I only spent 10 orders last week, and got 12 gold! You decide if I'm lucky or not!"

Then the PPT turned to another page, which was the battle record of Honor of Kings, and a screenshot of promotion to diamond rank.

Sun Lina continued, "Look at this. I played it the day before yesterday and won 8 games in a row! I was promoted to Diamond directly. Tell me if it's amazing or not!"

"Sun! Li! Na!"

Luo Mingya slammed the table and stood up: "Are you provoking me?"

"No way!" Teacher Sun rolled his eyes and said, "I'm just telling you to be respectful to me. Otherwise, forget about asking a distinguished diamond master like me to guide you in the future."

Luo Mingya took two steps at a time and rushed to the podium, ready to fight with Sun Lina.

Then at this time, Sun Lina quickly pointed to the back door and said, "Don't do it! Look who's coming."

Luo Mingya was stunned, turned her head and saw Xiao Yi who had just come in.

Xu Ming and the others also turned their heads.

Seeing that they were all looking at him, Xiao Yi waved his hand, "Hi, how are you?"

"Hi." Luo Mingya replied, "Wait a moment, I'll clean up the house first."

Xiao Yi: "Okay...Okay, please."

Then Luo Mingya pulled Sun Lina outside.

From time to time, Sun Lina's screams of resistance could be heard outside the door.

"Ah! My cell phone! Why did you take it away?! Why can't the 12 gold I drew be counted as my workload? You are just jealous of me!"

"My switch! It's mine! You can't reach diamond, so you're targeting me, right?"

"Female bully! I'm going to fight you!"

……

In the conference room, Xiao Yi sat in the front and Xu Ming and the others immediately surrounded him.

Keep silent about what's happening outside.

One is the mentor who can control their graduation, and the other is the senior sister who can control their mentor. No one can afford to offend them.

"Brother Xiao, why are you here? Haven't you been working on those three models recently? Senior Sister said you don't need to come to the group meeting."

Xiao Yi replied: "I have already finished the three models. Now I mainly need to compare them with the experimental data."

They were all stunned.

"What? You're done?"

“So fast?! How long has it been?” Is it really that easy to build a model?

Take the molecular dynamics model for example. The mathematics involved in it are enough to give them a headache just thinking about it.

Xiao Yi said: "It's been a long time. It's been half a month."
Only half a month, is that long?
Their eyes widened, their faces filled with shock.

"what are you guys saying?"

At this time, Luo Mingya had finished dealing with Sun Lina and walked back in. Behind her was Sun Lina, who looked dejected, as if she had lost the support of life.

Xu Ming and the others immediately responded, "Big sister, Brother Xiao said that his models have been built!"

Luo Mingya was also stunned and looked at Xiao Yi in surprise: "You've finished it already?"

Xiao Yi nodded: "Yes."

Luo Mingya came up immediately and said, "Let me take a look at your calculation data. It just so happens that we completed the experimental data yesterday."

Xiao Yi immediately took out the USB drive, inserted it into the computer, and started comparing.
The comparison results came out quickly, and what surprised them was that the errors of Xiao Yi's model compared with their experimental results were completely credible.

Generally speaking, the error of the total energy of materials calculated by density functional theory is usually considered reasonable within a few meV to tens of meV per atom. Compared with their experimental results, the maximum error of Xiao Yi's model is only 3 meV, which is already a very accurate result.

The errors of thermodynamic properties such as free energy and entropy calculated by molecular dynamics are generally considered acceptable within the range of several kJ/mol. Xiao Yi's molecular dynamics model also controls this error within the range of 1 kJ/mol.

Seeing such a precise model, Luo Mingya's expression became visibly happy.

"Very good!"

Luo Mingya turned to look at Xiao Yi and said, "You did a great job! Let's go to your place now."

"I have already prepared the parameters for several conditions, and now I can start the simulation!"

"Who knows, maybe it won't be long before we can come up with our results!"

……

Everyone present was already accustomed to Luo Mingya's swift and decisive approach, so without much ado, they packed their things and headed for the Entrepreneurship Center.

After adjusting the parameters, the model started running on the server.

Waiting for the results, the room became a little quiet.

Probably to liven up the atmosphere, Liu Chao said to Xiao Yi: "Brother Xiao, do you still remember the question I asked you about proving that the cube of π is greater than 31?"

Xiao Yi nodded: "Remember."

"I've come up with a better idea."

Liu Chao smiled proudly.

"What's a more amazing way?" Xiao Yi became curious.

Liu Chao walked to the small blackboard - this small blackboard was brought by Xiao Yi these days. Sometimes when he was thinking about problems on the small blackboard, it could bring him more inspiration.

"For this problem, we just need to prove that π cubed divided by 31 is greater than 1."

"Then, using the generalized reduction method, we can easily get——"

Looking at the equivalent equation written on the blackboard, everyone, including Xiao Yi, fell silent.

Is he really a genius?
"Just tell me if it's right or not!"

Putting down the chalk, Liu Chao put his hands on his hips and said proudly.

Xu Ming was silent for a moment, then took the chalk and said, "It's well written. I'll give you 100 points first."

Then he also wrote [100] on the blackboard.

However, Xu Ming changed the subject: "However, 100 is equal to 100/1. So according to your generalized reduction method, we can reduce the two 1s above and below, so your score is [00]."

"You are the chicken stomach and I am the cauliflower." Liu Chao gave him the middle finger.
……

After this little episode, the atmosphere in the room did liven up a lot.

However, the results have not come out yet, so they will just continue to wait for the time being.

Xiao Yi suddenly remembered something at this time, then opened his schoolbag, took out the books that Luo Mingya had given him, and handed them to Luo Mingya.

"Thank you for your books. I have already read these few."

"Have you finished reading it?" Luo Mingya was surprised, but she understood after a moment: "No wonder you were able to make these three models so quickly."

Xiao Yi smiled, but then frowned slightly and said, "But now I am studying density functional theory, first principles calculation, molecular dynamics, Monte Carlo simulation and other methods."

"Obviously, they often face a trade-off between accuracy and computational effort when predicting material properties. Especially for complex material systems, the computational accuracy and efficiency of existing methods are difficult to meet actual needs."

In response, Luo Mingya nodded: "Yes, this is also an inevitable problem. There is no perfect method. Computational materials science is only a young science and still needs some development."

Xiao Yi nodded slightly, thought for a moment, and suddenly said: "Don't you think that there is a core problem that we have not fully utilized the microscopic trajectory and laws of electron movement?"

Luo Mingya sighed, "You are right. There are also discussions on this in the computational materials community, but not many. It requires high mathematics and sufficient interdisciplinary knowledge."

But Xiao Yi hesitated for a moment and spoke again: "Density functional theory essentially relies on the approximate exchange-correlation potential function, while the first-principles calculation comes from the Schrödinger equation...if, I mean if."

"Using the path integral method in quantum mechanics and combining it with the Markov chain Monte Carlo technique in probability theory, can we design a newer computational framework?"

Luo Mingya’s beautiful eyes suddenly widened.

(End of this chapter)