Great Country Academician

In the villa at the foot of Purple Mountain, Xu Chuan tidied up the messy desk in front of him and took out a stack of brand new manuscript papers.

Indecision, quantum mechanics.

Although this sentence is used by netizens on the Internet to make fun of uncertain things, at this moment, it really gave him a new research direction and breakthrough.

Quantum Chemistry!

This is a new research direction he set for computational modeling of chemical materials.

This is not a sudden thought, but a judgment made after careful consideration.

Quantum chemistry was actually proposed very early. In the 1930s, after quantum mechanics initially matured, this discipline was derived.

When the famous theoretical physicists Heitler and F·W London used the basic principles of quantum mechanics to discuss the structure of hydrogen molecules, they first used quantum mechanics to deal with hydrogen molecules and explained the essential issues of covalent bonds in hydrogen molecules. It provided a theoretical basis for the valence bond theory of chemical bonds and created the discipline of quantum chemistry.

However, compared with quantum mechanics, the development of quantum chemistry is relatively slow.

Since it was proposed in the 1930s, many physicists and chemists have established major achievements around it, such as molecular orbital theory, coordination field theory, and quantum chemical theory of intermolecular interactions.

But today, quantum chemistry can still only calculate systems with a small number of atoms, such as simple materials such as hydrogen molecules, lithium hydride (LiH) and beryllium hydride.

For systems with a large number of atoms, the calculation time can be said to increase exponentially under the same calculation conditions.

Because the biggest challenge in simulating molecules is to calculate the basic energy state of the compound, that is, the interaction between the nuclei of each electron in each atom and all other atoms must be simulated.

This interaction follows the principles of quantum mechanics at the microscopic level, which is complex and magnificent.

Therefore, for traditional supercomputers, simulating molecular structures with these quantum properties not only consumes a lot of energy, but also becomes increasingly difficult as the number of atoms in the molecule increases.

If it's hard to understand this, put it in the simplest terms.

That is, for the simulation calculation of one molecule, the number of calculations is 1, then if the number of calculations is increased to two molecules, the number of calculations will increase to 2, and if the number of simulation calculations is increased to three molecules, the number of calculations will increase to 3.

By analogy, for calculations on complex macromolecular groups, the number of calculations will suddenly increase to a level that even a supercomputer cannot handle.

This is also the reason why the current development of quantum chemistry is slow. With the current computing power, it is difficult to support its calculation and development in various calculation theories of current quantum chemistry.

Of course, if the disadvantages are so big, its advantages will naturally not be small either.

First of all, the calculation of quantum chemistry is based on quantum mechanics to solve the Schrödinger equation of molecules. In theory, it does not require parameters other than basic constants and is universal.

Secondly, it can study electron transfer and optimization in chemical reactions, and can also predict excited states and ultraviolet absorption electron spectra of simulated molecules.

These are things that traditional chemistry cannot or is difficult to do.

Otherwise, quantum chemistry would not be praised by Nature as the most promising application field of quantum computers.

What Xu Chuan wants to do is to establish a theory of connection between microscopic theoretical calculations and mesoscopic and even macroscopic physical phenomena in a non-empirical way within the overall framework of materials science.

This is the real core of chemical computational material models!

If it can be done, for the chemical world, it will be like the Xu-Weyl-Berry theorem, which will completely change the entire astronomy world (chemistry world)!

After listing the direction and phased work plan for studying quantum chemistry on the manuscript paper, Xu Chuan turned on his computer and connected to the small supercomputer specially built for him in the villa.

After downloading the experimental data related to artificial SEI films, lithium-ion batteries, and lithium-sulfur batteries, he connected his laptop to the Internet and searched for papers related to quantum chemistry and computational materials science from major journals.

It is a very difficult task to re-establish the underlying mathematical operation logic and theoretical basis for chemical material calculation models.

Even he doesn't dare to say that he can definitely do it.

Because from his starting point, this is trying to solve the century-old problem of establishing a set of accurate, effective and universally applicable computational models for chemistry.

However, Rome was not built in a day, and a chemical building cannot be erected in a short time.

But the more challenging the content, the more it will arouse his interest.

In life, you should always do something that interests you, even if you spend countless time and energy on it, as long as you can reap some results, it is enough.

But before that, he still needs two helpers to help him solve some preliminary work!

After finishing the preparations, Xu Chuan returned to the NTU campus after a long absence.

In the office, assistant Lu Ling, who was boredly watching a TV series, suddenly felt that she was shrouded in a shadow.

At the same time, a familiar voice with a smile sounded in his ears.

"What about binge watching?"

Hearing the sound, Lu Ling looked up and froze on the spot: "Professor, why are you here?"

Hearing this somewhat 'strange' question, Xu Chuan smiled and said, "This seems to be my office, right? Can't I come?"

Lu Ling shook her head fiercely: "No, that's not what I meant."

"I mean, how did you come here? Well, I mean, all the research problems in your hand have been solved?"

She asked blankly, seeing Xu Chuan's eyes falling on the tablet in her hand, Lu Ling's face turned red, she quickly pressed the button, turned off the tablet, and covered it on the desk. She was full of embarrassment under her round glasses. .

"Professor, I'm sorry."

Lu Ling stammered, wanting to explain but unable to speak.

Completely different from the heavy daily work of other assistant professors in the school, Xu Chuan, who she and Tang Ran were responsible for, often did not come to the school for a month or two, or even longer.

So that apart from their daily work, they have a lot of free time with nothing to do.

Coupled with the leisurely working environment, binge-watching TV series has become her daily way to relieve boredom.

But no matter what, it's so embarrassing to be caught red-handed by your boss while doing your daily work.

Xu Chuan didn't pay much attention to it. It was normal to touch fish during work.

Of course, this is also related to the fact that he hasn't come to school for a while recently. After all, if he doesn't come, Tang Ran and Lu Ling won't have much work in their daily lives.

Shaking his head with a smile, Xu Chuan said, "Okay, it's just a matter of watching TV shows when I'm bored. It's not a big deal, as long as it doesn't affect my normal work."

After a pause, he then ordered: "Contact Professor Ding Rui and Professor Gu Bing for me. If they have no classes and are fine, please ask them to come to my office."

Lu Ling breathed a sigh of relief, her worried heart finally calmed down, and she quickly replied: "I'll contact you right away."

After a while, Ding Rui took the lead and rushed over from the campus.

"Professor, you are finally back!"

Looking at the familiar yet unfamiliar figure in front of him, Ding Rui was so moved that he almost shed tears.

He finally understood deeply what his senior brother Cai Peng meant when he said, "It's not a big deal if you don't see your mentor for half a month" after he became a disciple two years ago!

Ever since they came under the name of this famous professor, they have been no different from the cattle and horses on the prairie, purely free-range.

It was okay at first, maybe because I just finished the project at hand, and I could often see the professor in school.

But with the development of work in the aerospace field, at the longest time, they had not even seen the professor on campus for nearly half a year.

Looking at the surprised students in front of him, it was Xu Chuan's turn to feel a little embarrassed.

Because of research, he kept these four students under his care for at least two months.

"Cough~"

After coughing slightly, Xu Chuan said, "I remember that your study direction during your master's and doctoral studies seemed to be functional analysis, right?"

Ding Rui, the oldest of the four students he admitted, had previously received an offer of admission to the Department of Mathematics of Cambridge University, but when he enrolled in NTU, he decisively gave up the offer of admission to Cambridge University and joined him instead. Under the door.

Opposite me, Ding Rui's eyes were almost filled with tears. The professor still remembered the direction of his study, which was a surprise!

Nodding like a chicken pecking at rice, he quickly replied: "Yes, Professor, my master's and doctoral studies are all about functional analysis."

Xu Chuan nodded and said, "If that's the case, would you like to study computational materials science with me?"

"Computational materials science?"

Ding Rui looked over in surprise. Xu Chuan nodded and continued: "Yes, I have a research project in progress and I need help. If you are willing, you can come over and follow me to learn this aspect. .”

After a pause, he continued: "Of course, if you don't want to, no problem."

Before he finished speaking, Ding Rui on the opposite side immediately said excitedly: "I do! Professor! I do!"

"Ahem~" Xu Chuan coughed slightly and asked, "Don't you even want to ask what the project is?"

Ding Rui quickly replied: "It doesn't matter, it doesn't matter what the project is, as long as you can study with the professor."

He is not stupid, and he can work on projects with Xu Chuan. Although he clearly knows that he will most likely be a handyman on the project, this is an opportunity that others cannot ask for even if they pray to Buddha and pray ten thousand times.

No matter what the project is, we should deal with it first and then talk about it.

Even if it's a bit hard and tiring, it doesn't matter. As long as he doesn't sell his kidneys to northern Myanmar, everything will be fine!

Xu Chuan coughed lightly and said, "If you study and research this project with me, I'm afraid your graduation time will be delayed a lot, so I suggest you think carefully before making a decision."

After a slight pause, he took out a piece of manuscript paper from the backpack he carried and handed it over, then said: "In addition, if you participate in my research, in addition to the functional analysis you originally studied, you will also need to Learn the knowledge above.”

"And if you're just getting started, I'm afraid there won't be much time left for you. You'll have at least two months to read all the books and papers listed above."

Ding Rui took the manuscript paper and took a deep breath.

"Introduction to Quantum Chemistry"

"Basics of Quantum Chemistry"

"Molecular Quantum Mechanics"

"."

"Nanoscale Computational Simulations in Materials Science: Basic Principles"

"."

On the manuscript paper, there are dozens of textbooks listed, as well as more than double-digit papers.

Looking at these names, even if he usually studied questions and papers as if he were eating and drinking, he couldn't help but feel a numbness in his scalp.

Opposite him, looking at the primary school student whose scalp was numb and unable to swallow his saliva, Xu Chuan smiled and said, "Don't be so anxious to give me the answer. You can first look at two textbooks and papers to see if you are interested in this. "

Smiling and patting Ding Rui on the shoulder, he staggered away from the other party, walked behind the desk, turned on the computer, and connected to the small supercomputer specially built for him in the Purple Mountain Villa.

Transferred some information and experimental data he prepared last night.

Teaching Ding Rui knowledge in the field of chemical materials calculation was something he thought of last night.

In terms of physical computing, Amelia, who has already graduated, has inherited his mantle. As for chemical calculations, among the four students admitted later, if you want to consider it, Ding Rui is probably the only choice.

His research direction during his master's and doctoral studies was functional analysis, which is one of the mathematical foundations of computational materials science.

It is still appropriate to switch from functional analysis to quantum chemistry, or to minor in quantum chemistry.

Of course, whether he has this talent or not depends on him.

After all, not everyone can major in one major and still have enough energy and talent to minor in another major.

As for the other Gu Bing, Xu Chuan did not expect him to inherit his knowledge in chemical calculations. Instead, he invited him to participate in modifying and optimizing the underlying logic and theory of the 'Chemical Materials Computational Model'.

If Amelia hadn't left to become a mathematics professor at Princeton, this job would actually be more suitable for her.

After all, Bloch's conjecture itself is the basis of materials computing.

However, as an assistant, Gu Bing, who also solved Bloch's conjecture, was quite capable.