Chapter 108 Does she understand local density functional analysis?
"That's great..., well, what a pity!"
Gao Fan praised him sincerely, but as soon as the words came out of his mouth, he felt something was wrong and quickly changed his words.
The teachers in the Computing Center are all saints. This regulation has saved many poor students.
Gao Fan thought happily in his heart.
Yang Kai glanced at Gao Fan with disdain and said: "Stop pretending, I don't know what you are thinking. You can't help me queue up, but you can go chat with me. I found out that chatting with you
There is still something to gain.”
"Is this unnecessary?" Gao Fan said, "When it's dark and windy at night, what can two gentlemen have to talk about? If Senior Brother Yang wants to find someone to chat with, I'll introduce you to a girl. I
I met a girl from the geology department who was very chatty..."
"Does she know about rare earths?"
"Yes, she told me that she followed her father to look for rare earth mines in Maolin since she was a child."
"So, does she understand local density functional analysis?"
"...This requirement is a bit high."
"Isn't that enough?" Yang Kai said confidently, "A person who doesn't understand local density functional analysis, what can I talk to her about?"
"Brother, Gao Jian, you really want to rely on your strength to live alone for the rest of your life." Gao Fan complimented.
"Bah!" Yang Kai spit, and then said, "Gao Fan, no kidding, I have been thinking about the principle of rare earth catalysis for a few days, and the more I think about it, the more I feel that there is a lot that can be done here.
"There are theories showing that the catalytic effect of rare earth elements is related to its unique highly localized f orbital, but there is no convincing point of view on how this orbit can improve catalytic activity.
"I want to establish a complete electronic structure model of rare earth catalysts and use density functional theory corrected for in-situ Coulomb interaction to perform calculations, which may solve this mystery."
"Lao Yang, are you having too much fun?" Gao Fan said in shock.
Gao Fan understood the idea Yang Kai was talking about. And precisely because he understood it, he knew how valuable and difficult this matter was.
Rare earth catalysis is a hot topic in academia and industry. Everyone is trying to decipher the principles of rare earth catalysis in order to develop rare earth catalysts with better performance.
Many scholars' research is limited to theoretical conjectures. For example, they believe that the paramagnetic structure of rare earth elements has a positive impact on the ortho-parasite hydrogen conversion reaction, and thus speculate that dysprosium oxide and erbium oxide are more active, while lanthanum oxide is less active.
insufficient.
The flaw of theoretical conjectures is that they cannot be accurately quantified. People can only find the optimal ratio of rare earth catalysts through experiments, and the cost of doing so is very huge.
Yang Kai's idea is to use computational quantum chemistry methods, which are just emerging internationally, to use mathematical models to simulate the catalytic effects of rare earth elements to guide the development of rare earth catalysts.
Quantum chemistry, simply put, is to return the chemical research method to the essence of chemical reactions and study the relationship between molecules from the level of atomic nucleus and electrons. For example, how many electrons are there around the nucleus, how do these electrons rotate, and the relationships between electrons?
How interactions occur, and how these interactions lead to the combination of atoms.
If these problems can be summarized into mathematical formulas, then the process of chemical reactions can be analyzed and the properties of compounds can be predicted only through mathematical calculations.
Since this method does not require actual experiments, scholars can arbitrarily propose ideas for chemical reactions and demonstrate them from the model. Wait until the demonstration is completed and then conduct experimental verification, which can greatly save time and cost.
.
The origin of quantum chemistry can be traced back to the 1920s, but it was not until the 1960s, with the popularization of computers, that scientists were able to truly complete these complex calculations, thus entering a stage called computational quantum chemistry.
In later generations, this research method can be said to be a household name, well, I mean a household name in the circle of chemists. For ordinary people, this method is simply more complicated than a heavenly book.
Gao Fan understands this method. He also knows that model calculations of quantum chemistry in later generations will need to be completed with the help of supercomputers that perform tens of quadrillion operations per second. But now, all Yang Kai can rely on is a computer that can perform 100 operations per second.
A so-called medium-sized computer that has been used for thousands of times, and you still have to queue for five hours to get one.
This is equivalent to holding a bow and arrow and thinking about landing on the moon. Isn't it too advanced?
"This matter is a bit difficult." Yang Kai nodded and said, "However, I think this direction should be correct. The concept of computational quantum chemistry was proposed abroad in the 1960s. We are a step behind, but we are not far behind.
It's too far.
"I have seen from the literature that foreign countries are making very rapid progress in this direction and have made a lot of breakthroughs. If we don't seize the time to catch up now and wait for others to run further, we will not be able to find the direction even if we want to catch up.
"
"So you plan to set your research direction in computational quantum chemistry?" Gao Fan asked.
He remembered that when he first met Yang Kai, Yang Kai said that the reason why he did not go to graduate school was that he had not found a direction that he was interested in. But now, Yang Kai actually talked about catching up with international advanced technology. This should be
Have you found your direction?
Yang Kai said: "Yes, I have decided to take computational chemistry as my research direction. Speaking of which, I have to thank you for this. If you had not proposed the subject of rare earth catalysts, I would not have paid attention to this direction.
.”
"Computational chemistry is a good direction." Gao Fan said, "But, Lao Yang, are you going to study this direction just like this, waiting in line every night to take advantage of the machine?"
Yang Kai said: "This is not the case. I can do theory first, and then apply for computer hours through the department when I need to check calculations. In the past, our department did not have this direction, so we did not have access to computers. Now we have this direction.
It is also reasonable to apply for computer time from the computing center.”
"Okay, that's all we can do." Gao Fan said.
Although the computers of this era cannot be compared with those of later generations, Western scholars also use computers of this level. Everyone is competing at the same level. Yang Kai may not be unable to produce some internationally leading results.
The only shortcoming is that Yang Kai does not have a computer that he can use at any time like his Western counterparts. According to the descriptions Gao Fan heard from senior gentlemen in later generations, the laboratories of Chinese universities were equipped with personal computers. In the 1980s,
In the mid-term, this is still limited to those laboratories with relatively sufficient funds.
"By the way, Gao Fan, you can come and work in this field too." Yang Kai suddenly issued an invitation, "Let's go to the Department of Mathematics to attend classes together, and then do computational quantum chemistry together. I believe that with your skills and understanding,