Hearing this idea from Xiao Yi was really shocking to Luo Mingya.
Why was he able to have such profound thoughts after studying Computational Materials Science for such a period of time?
However, Luo Mingya didn't know how to answer this question for a while.
She is indeed a genius, otherwise she would not have been able to start this kind of project after only half a year of research on Computational Materials Science.
But the same thing is that although she is a genius, she is still within the normal range. She cannot think of an idea like Xiao Yi.
After thinking for a moment, she said, "Can you explain specifically what the principle of your idea is?"
Xiao Yi nodded and said, "The core principle is to use the microscopic motion trajectory of electrons to accurately calculate the state function of electrons through the Path integral method. This method can bypass the approximation of the exchange-correlation potential in DFT and directly calculate the interaction and overall behavior of electrons."
"Then we introduced Markov chain Monte Carlo technology to optimize the calculation path and improve calculation efficiency."
"In this way, we can achieve predictions of material properties through accurate predictions of electron behavior."
"Basically, it combines the advantages of various methods including Density Functional Theory, first principles calculation, Monte Carlo method, etc."
After listening to what Xiao Yi said, Luo Mingya began to think about it. After a moment, she nodded and said, "Anyway, if you let me tell it from Materials Science's perspective, your idea is completely credible."
"If we can really calculate the movement trajectories and patterns of electrons, it will certainly help us predict various properties of materials. After all, the different properties of different materials are ultimately reflected by the different distributions of electrons within them."
"Just like the experimental data of Zhao Yuanyuan that day, defects in the lattice caused changes in the reaction."
Zhao Yuanyuan's head came over at this time. "Did I hear you guys mention me?"
"It's none of your business." Luo Mingya rolled his eyes at her.
"Well..." After a pause, she continued, "But no matter what, it is still a huge problem to realize what you said. Let me briefly talk about Path integral. I have a certain understanding of this."
"As you just said, the method of Computational Materials Science requires a balance between calculation accuracy and calculation amount. However, the calculation complexity of Path integral is extremely high. Especially when dealing with multi-electron systems, the amount of calculation increases exponentially."
"So how do you control the amount of computation?"
Faced with this question raised by Luo Mingya, Xiao Yi just smiled, "Use machine learning technology."
"I don't know if you have heard of variational autoencoder technology, also known as VAE technology. This is a generative network structure based on variational Bayesian inference. When I was thinking these days, I made some simple optimizations of this technology based on mathematical principles, combined it, and trained the neural network through machine learning to automatically optimize the generated electron trajectories."
"This not only reduces the amount of calculations, but also achieves high-precision requirements."
Listening to their conversation, Zhao Yuanyuan began to faint, and then quickly moved away from them. She felt like she had suffered an IQ nuclear attack.
However, Luo Mingya is no different from her.
The genius of the materials department finally heard something he didn't understand.
"VAE technology?" She thought about it carefully for a long time, and finally shook her head and said, "I have never heard of this. If it involves machine learning, it is indeed not within the scope of my professional study."
"However, I do know that applying machine learning to materials research has been a hot topic in the past two years, just like the two-dimensional materials we are currently studying."
"No matter what," Luo Mingya said, "Your idea at least seems to be a good idea, although it may be very difficult to implement. Just because you said that Markov chain Monte Carlo technology should be introduced to optimize the calculation path, I can almost imagine how difficult it is mathematically."
"Not to mention your original idea of how to establish the relationship between Path integral and the electron orbit."
"I guess I won't be able to help you with how to achieve these points. Maybe you can find that woman Sun Lina... but I don't think she understands it very well. Her math is worse than mine."
With that said, Luo Mingya expressed his envy for the first time. "To be honest, sometimes I really envy you mathematicians for being able to master mathematics so thoroughly. For those of us who study other subjects, we really can't understand what kind of thinking state it is. No matter how I study mathematics, I can't reach that state."
Looking at her expression, Xiao Yi smiled and said gently, "That's because you can do all kinds of things well enough even if you don't need to learn mathematics well. No one needs to stick to something, and life is the same."
After hearing what Xiao Yi said, Luo Mingya was quiet for a long time. Finally, he took a deep look at Xiao Yi and said, "Thank you, I understand."
Xiao Yi was stunned for a moment, then waved his hand and said with a smile, "You're welcome. As a person who studies mathematics, it is necessary to provide such explanations to those who are confused about mathematics."
"I think you are different from other people who study mathematics. You are a gentle mathematician." Luo Mingya said.
"Really?" This compliment caught me off guard. Xiao Yi said slightly shyly, "Thank you for the compliment."
Luo Mingya smiled, and then said, "No matter what, if you plan to study the ideas you just mentioned, I can help you to the best of my ability if you have any questions about Materials Science. In addition, you just said that you may need to use machine learning, which should require a lot of data, and I can also provide it to you."
Xiao Yi nodded. "Thank you very much."
At this moment, Xu Ming shouted, "The results are out!"
Xiao Yi and Luo Mingya turned to look, and the latter walked over immediately. Soon, her eyes lit up.
"So that's it!"
"Comparable band structures are found for the 2H and 2H/3R polytypes, with the valence band top of the 2H/3R polytype being at a high symmetry point... so the volumetric plasmon peaks for all polytypes occur at similar energy loss values."
"In this way, we can further determine the intensity of energy loss in different energy loss regions for different valence bands and conduction bands."
"Great! Now we are one step closer to the final conclusion!"
Luo Mingya clapped his hands and said, "What we have to do next is very simple, look for those heterostructures based on TMD, now go back to the laboratory!"
Then, she pulled her junior brothers and sisters out of here. Before leaving, she said to Xiao Yi, "There should be nothing to do with you from now on. You can study your idea with peace of mind."
"We will contact you when our project is completed. Your position will be indispensable by then."
Then, she left with the people.
Xiao Yi watched them leave and raised his eyebrows.
In other words, the next topic has nothing to do with itself?
Okay, that way he can focus on his research.
By accurately predicting the trajectory and rules of electrons in materials, a new theoretical model can be constructed...
Sitting back in his original position, he took out the scratch paper he had used during this period and reviewed the previous relevant derivation.
On the first piece of draft paper, there is a line like this: [Absolute Electronic Computation (Absolute Electronic Computation, AEC)]
This is the name he gave to this method.
The principle that all materials need to follow is the chemical bonds composed of electrons between atoms, and these chemical bonds form the most basic structure of the material.
The properties of materials all come from this, nothing more.
Just like that sentence, structure determines properties, and properties determine functions.
For example, there is a material technology called single crystal casting technology, which can leave the material with only a single crystal structure, which means that the atomic arrangement inside the entire casting is continuous without grain boundaries, so it can allow the material to obtain extremely strong mechanical properties and creep resistance, especially in high-temperature environments, so it is also widely used in the field of aerospace engines, such as turbine blades.
Absolute Electronic Computation calculates the structure of electrons by predicting the behavior of electrons, and then predicts the properties of materials.
However, how to predict the behavior of electrons, we must first quote Path integral.
[qf, tf|qi, ti=∫D[q(t)]exp(iS[q(t)])]
Write the formula Path integral on the scratch paper.
Xiao Yi knocked his head.
Unlike Schrödinger equation, the Path integral method calculates the behavior of a quantum system by summing all possible quantum paths. This method is particularly suitable for dealing with many-body problems and strongly interacting systems.
So obviously, in terms of predicting material properties, Path integral has very good results in this.
"In addition, in electronic structure calculations, the Path integral method can be used to calculate the distribution function and correlation function of particles, especially when dealing with electronic correlation effects and thermal effects."
Narrowing his eyes, his thoughts began to wander infinitely.
"The properties of materials are also affected by different scales, from the atomic scale to the macroscale. How to achieve a unified description of multiple scales in Absolute Electronic Computation has become another big challenge."
Thinking of this, he wrote the words "multi-scale modeling" on the draft paper.
"If Molecular Dynamics and finite element analysis can be combined to build a unified computing framework from micro to macro, it should have very good results in solving multi-scale problems."
"And then there's..."
There are many difficulties, but difficulties are meant to be solved.
If proving those conjectures in mathematics requires theoretical innovation, then solving such application difficulties requires more flexible combination of existing methods and finding new methods.
"It's just a more difficult question."
Xiao Yi The corners of his mouth curled up, but his brows did not wrinkle at all.
On the contrary, I enjoy such difficulties even more.