想要成为一名理论化学家，需要做哪些前期准备？
入门引路需口授，功夫无息法自修。
推荐一套科学家访谈录：
我要说的，都在书里了。理论研究的特点就是要大量高强度的阅读，并且归纳总结出自己的风格。
还有美国各学校的暑研计划、国内各高校的夏令营，比如南京大学理论化学暑期学校：
https://itcc.nju.edu.cn/summer/?itcc.nju.edu.cn网上的每年一度理论化学冬季学校：
winterschool.cc?winterschool.cc下边这本书可以简单科普一下。但要注意，书都有滞后性，以后做理论化学，QFT、ML、tensor network里边，不会个一两招，根本寸步难行了。
本问题下一位匿名前辈另一个角度的观点也很有见地，像小弟这样半路出家的民科确实有些过于「眼中只有数值，缺乏对物理/化学的内在本质的理解和追求」（虽然我对他关于究竟什么是有价值的「物理/化学内在本质」的看法不一定完全认同）。无论理论化学使用多少数学、物理和程序的手段，主要目的还是解决化学问题，如果缺少对化学的理解，确实落了下乘，也是另一种「一叶障目不见泰山」！
Reference：
想要成为一名理论化学家，需要做哪些前期准备？?www.zhihu.com
利益相关：理论化学（电子结构理论）爱好者，目前在做excited-state polarizable embedding QM/MM方法开发以及写code，离「理论化学家」的水平差了无数个数量级，惶恐谢邀。一家之言，井蛙之见，抛砖引玉，兼收并蓄，希望与各位志同道合的朋友们共勉。
本回答之中的英文部分引自Joe Subotnik课题组主页上他给出建议的雄文Things to know: Tips for a Career as a Theoretical Chemist，包括了对接触理论化学各个阶段的朋友的建议，很切题。这篇文章对小弟帮助很大，尤其是两三年前湿实验不成在深夜的浅色床单下痛哭时，这篇文章让刚刚按图索骥地尝试应用型量子化学计算（需要注意这种仅通过商业程序进行计算的过程一般来说并不包括在狭义「理论化学」的范围内，更常用的指代是「计算化学」），对理论化学的世界观还所知甚少的我接触到了一些方法论。半个月前跟Joe面试聊天的时候问了他一些非常trivial的技术问题，之后我也提到他的这篇文章给了我很大的帮助，他听了很高兴，然而小弟目前还是没有收到UPenn的offer（
回到这个问题本身，看到某些其他答主的回答，私以为更有价值的建议也应该更侧重具体方法论，而非只是general地强调应该多学数学物理计算机（「学而不思则罔，思而不学则殆」）。将理论化学分成三个主要分支（电子结构、动力学、统计力学）是较为传统的做法（参考JCTC的模块），三个分支相互之间也有非常多的交叉领域亟待研究/正在研究，但小弟对自己接触甚少的后两者还是不予置喙了（另外如Triborg老师所说，QFT、ML、tensor network已成为显学，传统功夫虽然源远流长，但某些方面或许确实滞后。不过无论前沿进展如何，总要扎实地把基础打好才能看到更深入的东西）。依小弟愚见，对电子结构理论研究而言，完全理想的起步过程应该从掌握线性代数、偏微分方程开始，系统学习量子力学、数学物理方法等数学物理专业核心课程（有前辈提到也应该学习理论力学、统计力学和凝聚态场论，做理论方向的科研不宜偏废），同时可以阅读Modern Quantum Chemistry和Molecular Electronic-Structure Theory等圣经读物，通过开源程序如PySCF或PSI4或是完全自己写各种电子积分来实现量子化学的「Hello world」版SCF，加深对各种量子化学方法的理解。相对而言更为现实的起步过程，则可以根据实际研究需要，参考各种paper，review和圣经教材「哪里不会点哪里」。当然，在国内本科化学专业的培养模式下，或许甚至后者都显得有些可望而不可即，也同样需要旷日持久的努力，小弟目前也仅是半路出家的民科水平，正在努力实践后一种起步过程。
不可否认的是，现阶段理论化学在国内的发展水平不如国外，方法层面的前沿进展主要发表在JCTC、JCP等期刊上，JPC系列也时不时有一些方法文章，因此除了理论化学相关的技术性问题本身，学习英语和专业英语也尤其重要。在此不给出翻译一是避免僭越地带入主观而引喻失义，二是对英文的掌握也是理论化学研究的一项基本要求。当然，国内外的科研环境有很大区别（无论是否局限在理论化学领域），Joe也是年轻一代中非常强的rising star，他的经历或许也并非像小弟这种能力平庸的理论化学爱好者可以企及，就像文中他自己所说，"Note: I make no guarantees. This advice reflects my experiences and what I think would work for my students and postdocs in general: it may not (and likely will not) work in all cases."，还希望各位见仁见智。
Things to know: Tips for a Career as a Theoretical Chemist?subotnikgroup.chem.upenn.edu
Things to know: Tips for a Career as a Theoretical Chemist
Year after year, I have given advice to undergraduates/graduates/postdocs looking to become professors of theoretical chemistry. The advice is not all mine; the majority of the advice below was imparted to me by my advisors (Martin Head-Gordon, Mark Ratner and Abe Nitzan) years ago. Rather than keep this information confidential, for the good of the community, I have decided to share this information broadly on-line. Have a good look: I hope this information will be helpful to those of you lining up to jump into this business. Note: I make no guarantees. This advice reflects my experiences and what I think would work for my students and postdocs in general: it may not (and likely will not) work in all cases.
Undergraduate Studies
If youre interested in theoretical chemistry, one of most important questions you face is, "What classes should I take in college?" Should I take chemistry classes? Physics classes? Math classes? Biology classes? Answer in short: Focus on physics classes. Physics classes are usually taught with more mathematical rigor than chemistry courses, and you will be expected to have a strong mathematical background in graduate school. To that end, as far as mathematics, make sure you take the most rigorous mathematical class you can in linear algebra. Linear algebra is at the heart of all theoretical chemistry and computational engineering, and top graduate programs will expect you to know this basic material. All international students entering graduate school in the USA will certainly have mastered this material.
Applying for Graduate School
When you apply for graduate school, its important to consider a schools reputation--both because that reputation will help you when you graduate, and also because you are likely to learn more from your peers at well-ranked schools. That being said, rankings are not everything and you are also likely to get less attention at a big school and potentially burn out. In the end, the most important indicator of your academic career will be your academic advisor. To that end, make sure you ask your undergraduate advisor: "Where should I apply for graduate schools?" You might be very surprised to learn that schools you were aspiring for are not necessarily the best schools to attend in practice. One small item: when you apply to graduate school, consider very carefully whom you say you want to work with. Those mentioned faculty members will be contacted and decide whether to admit you or not. So dont be lazy and forget to look through every faculty profile!
Accepting a Graduate School
One of the earliest mistakes you can make as a student is delaying your decision to accept one graduate school. If youre a good domestic student, you will likely be accepted to a handful (at least) of graduate schools. Thereafter, the temptation is to delay the painful decision of where to go, perhaps even until the absolute April 15 deadline.
This delay is a mistake. From the perspective of the graduate school, the PIs have a certain budget for the upcoming year and they need a certain number of incoming graduate students to matriculate in order for their research programs to continue. If one department does not believe you are coming, they will adjust their approach and they will begin to work down their waitlist and accept more students. In so doing, there may well be more incoming graduate students with whom you will compete for your top choice of advisor; this may hurt you in the end. It is much better for you to make up your mind early and accept.
Finally, if you have to delay your choice because of a lack of information, be sure to contact the schools under your consideration and tell them you are struggling with a decision. And if they write to you, be sure your write back. No faculty will ever be irreparably angry at you if you turn them down. The only way to make people angry is not to be honest about your intentions.
Picking an Advisor
There are a lot of different considerations when picking a PhD advisor. Do you want to work in a big group, a small group? Do you want to experience a lot of independence or very little independence? There are many advantages to working with a well-established group (assuming that you can survive with very little guidance). There may be networking advantages post graduation, infrastructure advantages, or even just peer advantages (i.e. your labmates will be very well accomplished likely). There is also a lot to be said for working with a younger professor who can give you a lot of attention and point you in the right direction. There is no magic bullet to picking an advisor, and there are many ways to succeed. In picking an advisor, just remember these two facts:
- Grad school is a long period of your life and its easy to burn out. Make sure you pick a lab that makes you want to get up in the morning. If you pick the right group, grad school can be the best time of your life: its an academic adventure without any testing. But if you pick the wrong group, grad school can be hell (plain and simple).
- Make sure you learn something in graduate school. Its a unique opportunity to spend five years thinking deeply about one particular topic, and it would be a shame to shy away from a difficult research project because you are afraid.
Writing a Paper
Making the Manuscript: The place to begin a paper is almost always with the figures. Decide which figures you want to include in your draft, make the figures, and then write the results section where you simply describe the figures. This is the easiest section to write and should be written first. Thereafter, you can usually finish up the discussion section and conclusions fairly easily. More often than not, the last section you will write will be the first section, the introduction.
In truth, the introduction is a crazy piece of literature because it aims to solve two contradictory goals. On the one hand, you want to introduce the reader to the big questions you are interested in, so you want the writing to be easy to follow for a novice. On the other hand, you want to convince the potential reviewer that you know the relevant literature, making sure you cite everyone in the field, which necessarily requires tailoring your words to fit the historical record. A good introduction can achieve both of these goals at the same time, but this is an art form that can take time to master; learning this skill is not essential for publishing a paper but it will help you in the long run.
Submission Process: Once youve written the manuscript, you can submit the article online very easily. For the first draft, no matter what the journal recommends, most journals will almost always accept a PDF (without either a doc file or a .tex folder).
Revision Process: In an ideal situation, you will get reviews of your manuscript within 2 months of journal submission. These reviews will usually be several paragraphs or text containing itemized lists of comments/questions. When replying to these reviews, just remember to address each of the questions/comments individually. Dont write paragraphs: reviewers dont want to read essays. Instead, just cut and paste the comments, and then respond to each comment individually and succinctly. At this point, you will also need to submit the full .doc or .tex file, with all graphics for publication.
Applying for a Postdoc
The choice of a postdoc advisor is perhaps the most important decision you will make in your academic career. Graduate students who are finishing up their PhDs can be at very different stages of development depending on their PhD labs: some have already learned to pick a research problem, some have not (depending on how much help and interaction there has been with the PhD advisor). Universities are aware of the widely different experiences, and you are expected to complete a postdoctoral fellowship in order to convince your future employer that you can be independent; your successful PhD program was not just dumb luck. If you can do well as a postdoc, you will prove yourself again... and now everyone will know you are talented: no one gets lucky twice.
When choosing a postdoc advisor, you need to look out for two things:
- Is the research different enough from your PhD research such that you can make a convincing case (when applying for jobs) that you have two success stories in your pocket? Moreover, will you be able to convince a future university that you are an expert in two different areas whom they should hire?
- In considering the group of your future advisor, ask yourself: how much guidance do you want from your future advisor versus how independent do you want to be? And how good are the other grad students/postdocs and will they help you? Note that if you are thinking about a career in teaching, you can take a postdoc at a small school and get some teaching experience, but whether this will help you or not will depend on the particular school you are aiming for.
Applying for Academic Jobs: Assembling your package
Applying for full time jobs is the bottleneck (i.e. choke point) of the academic process. For a job at a research heavy school, you are asking a university to invest at least $300,000 (and often much much more) into your research program. Some postdocs will get jobs, some will not. Luckily, in chemistry, the time frame for figuring out your trajectory should usually be between 2-4 years--unlike the biomedical sciences where postdocs can 8 (EIGHT!) full years. When applying for jobs, you will need to prepare four documents:
- A cover letter. For big research schools, this cover letter means just about nothing. It reads something like "Enclosed please find my application for the position of Assistant Professor at your institution. I include a teaching statement, CV, and research statement. Thanks for your consideration. Sincerely, Me." However, for a PUI, you need to put a lot more time into this cover letter. You need to state:
- Why you are applying for a job at that particular PUI?
- Why you think you would fit into that particular department?
- How you think you can help the department to improve? PUIs will look very carefully at this cover letter. By the way, most non-science departments will care about the cover letter as well, even at big universities; but chemistry departments will not care.
- A CV. This is straightforward.
- A teaching statement. Of course, you want to write something that highlights your writing skills, but the real point of this document is just to alert the hiring committee as to what courses you can teach.
- A research statement. Theoretical chemistry is a great field to study in part because the overhead for research is so low. You can change fields very quickly and so, for this reason, you do not need to stress about this research statement as much as you would as an experimentalist. When an experimentalist applies for a job, they will need to justify what equipment they need to buy. For this reason, the department must believe that the experiment is both important and doable, because once the money has been invested, no once can get the money back. By contrast, I think its very rare for a good theorist to actually do what they say they will do. A good theorist will look at the field of theoretical chemistry and pick the best projects possible on the fly, and pick the lowest lying fruit.That being said, the point of the research statement is for the hiring committee to see that you can think big, that you can identify big problems. You dont have to prove that you can solve all of these problems -- that will be investigated during the interview. Instead, for the research statement, just prove you can identify interesting problems. Ideally, in a research statement, you will state how your experiences in grad school and as a postdoc were complementary, giving you a unique background that will allow you to perform research beyond what either of your advisors can achieve. But this is just an ideal situation.
Take these documents and send them out everywhere you think you might want to go. Dont worry about applying too widely: you can always decline an invitation to interview. You never know what youll get. Plus, waiting for interviews is just about the most painful experience known to humankind in academia.
By the way, you might wonder: In this entire submission package, where did I actually describe my past research accomplishments so that I can present myself in the best light possible? Answer, you dont . Thats the job of your letter writers. In picking letter writers, you need three of them, including usually a.) your PhD advisor and b.) your postdoc advisor. Your third letter writer can be very helpful if it is someone well known who can comment on your accomplishments without the appearance of any ulterior motives.
Applying for Academic Jobs: Interviewing
Assuming you are lucky enough to get a job, you will be asked to come for a 1-2 day interview on campus. Now, although you will necessarily be nervous (especially for your first interview), this is actually a terrific opportunity to impress the faculty. Dont blow it. During the course of the interview, you need to give two talks:
- The public talk to the whole department, including students. This should be an easy talk to give because you are an expert in your published research, and should know much much more about this research area than any one on the faculty. The point of this talk is really to highlight what your expertise is, and to show that you can effectively communicate and be a good teacher.
- The chalk talk (or private talk) is given just to the faculty. This is the hardest talk you will ever give in your life because you need to propose a new line of research for your program, usually following the lines of your research statement. This is the point in the process where you will need to demonstrate that you can actually make progress on the research topics youve chosen and you should be prepared for some difficult questions during the chalk talk.
In general, your goals for this interview are twofold:
- To prove to the department that you wrote your research statement. You want to prove that you understand your research, that you were the one who made the major contributions (and that you are not merely your advisors pigeon). Moreover, you want to show your potential colleagues both that you can can get results and that you know a lot theory in general (so you are broad and deep).
- To prove to your colleagues that you can help contribute to their research portfolios. Actually, as a funny anecdote, I remember a friend of mine who gave a talk at a university and, at the end of her talk, the first question had nothing to do with her research at all! Instead, for the first question, a faculty member stood up and said "I have accumulated such and such data. How does your data help me explain my research results?" In other words, the focus was not the job candidate but rather the existing faculty member. This is life: its always me first. Your job is to get 7-8 faculty members on your side; if these candidates vote for you to get the job at the faculty meeting, youll get it.
Applying for Academic Jobs: Bargaining
If you are lucky enough to be chosen for a job, you will now need to begin the bargaining process. Of course, you should do the obvious things like ask to see friends offers, speak with your postdoc advisor, etc., to make sure youre getting a reasonable offer. If my experience is universal, though, I think very often that new faculty are afraid to bargain very hard. After all, youre amazed at that point in time that you have a job at all. What you might not realize, though, is that when you are bargaining with the department chair, the chair is usually on your side. At a university, the deans have all of the money usually and so the chair is really there to help you bargain with the dean: the chair (and the department) really wants you to succeed and theyre going to do what they can to help you. Plus, after a long review process, if all of the faculty has actually agreed on a single candidate, the last thing that anyone wants is to look for another candidate. So, in short, dont worry that bargaining is going to make anyone angry or cost you a job. You really need to give it a shot. The job is yours. Its hard to screw it up at this point by asking for too much (unless you are really obscene).
Taking an Extra Year:
After you have secured an academic position, my advice to all incoming faculty is to take a year off before beginning your professorship. Succeeding in academia is getting harder and harder each year, as the problems get more and more difficult to solve. Do yourself a favor and take a year to think about big things in a new place with a different research focus from anything you have seen before. Trust me, it can change your life.
利益相关方，从事这行20多年了。年轻时写过强相关程序，后来做过计算生物、计算材料，现在主要干点理论化学和计算物理。平时帮学生对付点小文章毕业，有想法了就让学生在JACS/Angew和PRL上灌灌水。
下面说点我本人对理论化学现状的一点看法。理论化学从早期由Langmuir和Lewis起步，再由Pauling把完整的量子理念带入，最后到Hoffmann的前线轨道，从「道」的角度来说，理论化学到1970-80年代就已经发展完了，现在不管是理论化学，还是计算化学，做的都是「术」的范畴。所以后面发展的DFT/DMRG/QMC，乃至现在的ML/tensor network，解决的都是数值问题，而非化学问题。由此带来的倾向是，新一代的研究者眼中越来越只有数值，而严重缺乏对物理/化学的内在本质的理解和追求，这一点和经过80-90年代学术训练的上（上）一代研究者完全不同。同时，新一代研究者面临的新情况是现在大量全新的数学工具被快速app化，使得这些工具被运用到其它领域的时间间隔大大压缩。譬如对于一个自学能力较强的研究者来说，从ML小白变成专家只需要3-6个月时间，从而大大降低了专家门槛。这样实际上使得理论化学处于一个非常尴尬的境地：一个新的博士毕业生也许会用各种ML演算法/软体给出一大堆数据，也会用这些数据分析出一大堆结果（借助各种软体工具），并且写出漂亮的一区论文，但实际上他/她很可能既不理解数学，也不理解化学。所以该领域目前人员严重过剩，且很难鉴别优劣，学术圈严重「内卷」，急需向产业界转移。
对于有志于投身理论化学的新入行者，我的建议是尽量学习各种最新方法，但不用死抠每一个细节。在基本理论框架不变的情况下，现在的新技术很可能在5-10年就变成老技术。所以我们需要考虑的是能否建立新的理论框架；如果时机未到，那就用现有框架尽可能考虑如何解决一些业界觉得很难解决的实际问题，从而为新理论框架做准备。
去学物理和数学！！！
前提是你能遇到一个好的导师，否则都是白扯。
我们耳熟能详的大牛，基本也都是大牛的学生。
比如，卡普拉斯（2013年诺贝尔奖）是鲍林（1954，1962年诺贝尔奖）的学生。卡普拉斯得学生又有klaus schulten等等
国内的唐敖庆（中科院院士，IAQMS院士）手下八大金刚中有5个院士，2个校长。
日本的福井谦一（1981年诺贝尔奖）的学生，诸熊奎治等人。
诸如此类数不胜数，但凡有成就的理论化学家都一定有个好的导师。但也要注意有的导师虽然自己很厉害，但是不一定有时间和精力管你，带你。导致他的学生也并不能达到特别高的成就。
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