Are theoretical physics and chemistry amenable to online collaboration?

Last week at UQ we had a very nice mathematics colloquium, "Crowdsourcing mathematics problems" by Timothy Gowers.
He first talked about the Polymath project, including its successes and marginal contributions.
He then talked about a specific example of a project currently underway on his own blog, concerning transitive dice. This was pretty accessible to the general audience.

This is where a well defined important problem is defined on a blog and then anyone is free to contribute to the discussion and solution. A strength of this approach is that it makes use of the complementary strengths, experience, and expertise of the participants. Specifically, solving problems includes:

• selecting a problem that is important, interesting, and potentially ripe for solution
• defining the problem clearly
• breaking the problem down into smaller parts including conjectures
• sketching a possible heuristic argument for the truth of the conjecture
• giving a rigorous proof of the conjecture
• finding possible counter-examples to the conjecture
• connecting the problem to other areas of mathematics

This can be efficient because dead ends and mistakes are found quicker than someone working in isolation. 

People are more motivated and engaged because they are excited to be working on something bigger than themselves and what they might normally tackle. And they enjoy the community.

What about assigning credit in such group work? There is a clear public record of who has contributed what. Obviously, this does not work for bean counters looking at traditional metrics.

This approach mostly attracts senior people who are secure in themselves and their career stage and more interested in solving problems than getting individual credit.

The cultural differences of pure mathematics and physics was striking. The talk was given on whiteboards and blackboards without notes. No powerpoint! The choice of research problems was purely based on curiousity, not any potential practical value or the latest fashion. It is fascinating and encouraging that the pure mathematics community is still "old school" with the focus on quality not quantity.

Aside: Gowers is also well known for initiating a boycott of Elsevier journals.

Now, my question. 

What is stopping theoretical chemistry and physics from such a "crowd sourcing" approach? 

Is it that the problems are not amenable? 

Or is it largely that we are too driven by a system that is fixated on individual credit?

My post on why I don't worry about getting scooped may be relevant.

Effective weekly group meetings

I think it is crucial that any research group have a group meeting at a designated time each week. It surprises me that some groups do not do this or how some people hate their group meetings to think they are a waste of time.
A typical group consists of one to a few faculty members and postdocs, grad. students, and possibly some undergrads working in the group.

It is important that these weekly meetings are informal, relaxed and inclusive.
They should encourage learning, interaction and feedback.

What might happen at the meeting?
Here are a few things that we do in the Condensed Matter Theory group at UQ [senior faculty are Ben Powell and I].
These meetings are compulsory and they are in addition to a weekly meeting between each individual in the group and their supervisor.
Each week a group member is assigned to bring a cake or a packet of cookies/biscuits to share with the group. Group members provide their own drinks.

• A group member gives a talk on the white board about something they are currently working on or a tutorial on a specific subject. Questions, particularly basic ones from students, are encouraged during the talk. Powerpoint is only allowed when essential for graphs of results.
• A group member gives a practise talk for an upcoming speaking engagement, whether for a seminar, conference, or a Ph.D progress report. Detailed feedback is given, both about scientific content and presentation, afterwards.
• Everyone in the group brings a paper they recently read and each has 7 minutes to convince the audience they should also read the paper.
• Journal club. Everyone reads a pre-assigned paper and it is discussed in detail.

We try not to go over an hour.
Once for a few months we ran a competition each week to see who could ask the most questions during the talk. The winner got a bottle of wine; but had to provide the prize for the following week.

Some large groups do need to have regular meetings to discuss issues such as lab maintenance, software development, .... I think it is important that these mundane but important issues not crowd out science and so they should be held separately or fenced off to a second hour.

We have also had more specialised sub-group meetings that run for a limited time such as the following.

• Reading groups. Working through a specific book, one chapter per week, e.g. those by Fulde, Phillips, and Hewson.
• Student only meetings. This gives them a greater freedom to teach each other and to ask basic questions.
• Joint theory-experiment or chemistry-physics meetings, usually focused on a specific collaboration.

Our meetings are far from perfect. But I think the most important thing is to keep meeting and experiment with different formats.

What is your experience?
What do you think has contributed to the most effective and enjoyable meetings?

Balancing democracy, transparency, and efficiency

I tend to avoid being on committees. However, this year I became chair of one, leading to this reflection. How do you find a balance between democracy and autocracy, between transparency and secrecy, and between efficiency and wasting a peoples precious time?

Over the years I have noticed committees can tend to one of two extremes.

1. Some are very democratic and transparent. All business is discussed in great detail. Votes are held about many things. Between meetings, committee members are emailed about the latest "urgent" matter, asked their opinion, and sometimes asked to vote to approve some small action.
The problem is this takes a lot of time. It would be quicker and more efficient if on these small matters that the chair or a subgroup simply made a unilateral decision.

2. Some committees are secretive and merely "rubber stamp" a bunch of decisions that have already been made by the chair or a select subgroup of members. This is efficient, particularly with regard to the small matters. However, it is problematic when this happens for weightier matters for which committee members could have given useful input and/or have a significant stake in the outcome.

Is this a fair and useful characterisation?

Humorous aside: When I was a teenager, I remember seeing the satirical movie The Rise and Rise of Michael Rimmer. If I recall correctly the main character becomes a dictator by a devious strategy. First, he makes every citizen vote on every piece of government legislation. They quickly get sick of this and so pass all power and authority to him.

I am not sure what the appropriate balance is between the extremes. The compromise I made so far for my current committee, is that I have a shared folder in which I put all my documents relating to the committee. That way members who want to can see what I am dealing with. However, between meetings I try to make unilateral decisions on small matters that I think they would agree with but don't want to be bothered with.

Having written this, I realised that similar issues actually arise in scientific collaborations, particularly international ones, where the collaborators rarely meet in person. From my experience with many different collaborators, I have noticed there is a challenge to find a balance between two extremes.

1. A collaborator is constantly asking others for approval of or suggestions on next steps [should I do this extra measurement or calculation?] and/or changes to a draft manuscript. For small initiatives or changes this can be very inefficient, particularly when there are a large number of co-authors. On the other hand, for large changes clear communication and discussion is important.

2. A collaborator communicates little and sometimes some of the co-authors see a draft manuscript that contains large sections (including methods and results) that had never been discussed before. This is problematic if one could have been asked earlier and had the opportunity to make useful comments before some major parts of the project were embarked upon. The horse has already bolted.

Again I am not sure what the balance is. Some depends on personalities, tastes in working styles, and respective expertise. But, one practical option is to have a shared Dropbox folder containing progress reports, detailed results, and draft manuscripts. Then, all the collaborators can peruse these as frequently as they want.  

I welcome suggestions or experiences.

Investing in soft matter

I really enjoyed my visit to the TIFR Centre for Interdisciplinary Sciences (TCIS) of the Tata Institute for Fundamental Research in Hyderabad. This is an ambitious and exciting new venture. Higher education and basic research is expanding rapidly in India, with many new IITs, IISERs, and Central Universities. These are all hiring and so it is wonderful time to be looking for a science faculty job in India.

The initial focus of hiring of the new campus of TIFR (India's premier research institution in Mumbai) has been on soft condensed matter (broadly defined) with connections in biology and chemistry. There are many good reasons for this focus. Foremost, is that there excellent Indian's working in this area. However, I see many other reasons why choosing this area is a much better idea than quantum condensed matter, ultra cold atoms, quantum information, cosmology, elementary particle physics, string theory (yuk!), ...

Other reasons why I think investing in soft matter is wise and strategic include:

• this is exciting and important inter-disciplinary research
• there are real world applications ranging from to foams to medicine to polymer turbulence drag reduction [used in oil pipelines and in fire fighter hoses]
• these types of applications are particularly important in Majority World countries
• in public outreach one can talk about flocking and do simple and impressive demonstrations such the Briggs-Rauscher oscillating chemical reaction or sand flowing through channels.
• the experimental infrastructure and start up costs are relatively small. most experiments are "table top" and at room temperature. this allows a new institution to get some momentum and "runs on the board" as quickly as possible.

Having said that I think there are significant obstacles and challenges with such interdisciplinary initiatives. These challenges are scientific, intellectual, and cultural (in the disciplinary sense).

Excellent inter-disciplinary teaching and research is a just plain hard work and slow. Getting people to put in the time and keep sticking at is difficult. It requires special individuals (both faculty and students) to build bridges, learn each others languages, respect, and persevere.

The TCIS Director, Sriram Ramaswamy is co-author of a nice RMP article, Hydrodynamics of soft active matter.

I am looking forward to seeing how this exciting new adventure develops over the years. India is leading the way.

The personal touch

It is tempting to think that with advances in technology that we don’t really need

 -live lectures and tutorials. Students can just watch videos of the worlds best lecturers at their convenience and in the comfort of their home. Tutorials can be done online, i.e. MOOCs. 

-conferences. they can be done virtually with video conferencing.

-for students doing non-experimental Ph.Ds to ever come on campus.

-visits to collaborators. It can be done via email and Skype.

This will save lots of money and time (and carbon footprint), particularly that associated with international travel.

But, we should be nervous that the loudest proponents of these initiatives are mostly politicians, neoliberal “managers”, and commercial outfits, most of whom are not (and sometimes never have been) actual teachers or researchers.

With regard to collaborations, I continue to be surprised at how effective personal visits and informal discussions are. Even when it is not clear to me that a face to face meeting is necessary, things usually get moved forward significantly, sometimes in unanticipated directions.

I should also say that some conferences and visits are not particularly productive. But, I think it is hard to predict these things in advance. Again, often the significant events are new insights from "random" interactions.

I have been at a few conferences where some “big shot” did not personally attend but gave a talk via a video link. At worst, it was a complete waste of time. At best, it was a marginal contribution to the meeting. It never had the same engaging dynamic as when the speaker is actually physically present in the room.

I think we are blessed with these technological innovations and they do have a role to play. But, it is a limited role. Furthermore, they are most effective when there is already a strong personal relationship between highly motivated individual parties and the common project is well defined. Mostly the technologies enhance and complement old fashioned “face to face” methods.

It is interesting [weird] that I have co-authored several papers with people I have never personally met. But, it is also noteworthy that this has just been one or two papers, and there has been no long term collaboration.

I think ultimately an individuals view on these matters is determined by deep underlying (and often unquestioned) anthropological assumptions. What is the nature of humanity? Are people “economic units”, “biological machines”, “social animals”, or is there something intrinsically and profoundly relational at the heart of who we are?

Jim Brooks (1944-2014): pioneer in high magnetic fields

I was saddened to hear of the recent sudden death of Jim Brooks. He is the experimentalist who arguably has had the biggest impact on me scientifically and my career.

Jim grew up in Los Alamos in an extended family of physicists. He did a Ph.D at U. Oregon with Russell Donnelly as an advisor, working on low temperature physics.
I believe he may have been the first person to put a dilution fridge in a high field [30 tesla] magnet, while working at Boston University and the Bitter Magnet Lab at MIT. This was significant following the discovery of the fractional quantum Hall effect by Tsui and Stormer. After a sabbatical at Princeton with Paul Chaikin [involving the discovery of a quantum Hall state in the field induced spin density wave of a Bechgaard salt] he began to work almost exclusively on organic charge transfer salts. He made many studies that mapped out their rich phase diagrams [as a function of temperature, pressure, uniaxial stress, magnetic field, and chemical substitution] and "fermiology". The latter involved using high magnetic fields and low temperatures to use quantum oscillations [Shubnikov de Haas and de Haas van Alphen] and angle-dependent magnetoresistance oscillations [AMRO] to map out Fermi surfaces.

I first met Brooks in 1994 at a conference in Korea, just after I had moved to University of New South Wales. Later that year he came to UNSW to use the pulsed magnetic field lab, set up by Bob Clark, to perform a series or experiments on organic charge transfer salts, in fields up to 50 tesla. This led to us writing about half a dozen papers together. From 1995 to 2002 he hosted an (approximately) annual visit I made to the Florida magnetic lab. I benefited greatly from these visits.

The most significant scientific thing Brooks did for me was introduce me to organic charge transfer salts and to AMRO. This led directly to some of my best scientific work, such as a review on organics and showing that a 3-dimensional Fermi surface is not necessary for AMRO. My positive experience from talking (a lot) to Brooks heavily flavours the thoughts in my post on listening to experimentalists.

Several times Brooks wrote letters of reference for me that I think were probably very important in my survival/success in science.

Brooks was fun to work with and to be around. He was a bit of a clown. He really did not take himself very seriously, despite his professional stature. The first day he came into the lab at UNSW he arrived on roller blades with all his shirt buttons undone. I remember on one visit to Florida he had dinner with my family, when my kids were very young.  Brooks came out of the bathroom with strings of toilet paper stuffed into his nose! The kids loved it.

On the National High Magnetic Field Laboratory web site there are some nice tributes from a range of people. Brooks biggest legacy is probably the many young people he mentored and supported.

Listen to experimentalists (sometimes)

Over the years I have benefited greatly from my interactions with experimentalists. These interactions have varied from informal discussions, listening to talks, and reading papers.
These interactions have led me to work on interesting and important problems and helped make my theoretical work sharper and more relevant to experiment.

But on reflection, I regret I have also wasted significant amounts of time, energy, and money because I have listened (too much) to experimentalists.

So is there a key to getting the benefits without the liabilities?

I think the key is to listen to the "broad brush strokes" and not get distracted or hung up on the details.

Experimentalists can teach us

• what measurable quantities we should aim to calculate [e.g. thermopower vs. temperature, interlayer magnetoresistance vs. magnetic field direction]
• what specific systems or materials are of particular interest
• what is actually known about specific systems or materials [e.g. the shape of the Fermi surface]
• orders of magnitude and reasonable parameter ranges for experimental observables
• we should not believe every published experimental result. Things can go wrong. If you visit a lab and see how complicated and delicate some of the apparatus are you may wonder why there aren't more spurious results!

Theory papers often contain things like a graph of ground state energy vs. a variational parameter for a trial wave function. That may be of some theoretical relevance or importance. But, it is not something an experimentalist is going to be interested in. It is not something they can measure!

Theorists will sometimes be not that concerned with the actual magnitude of energy, temperature, or field scales. Instead they just work with some model parameter, e.g. t and U in a Hubbard model. But, experimentalists really want to know how this translates to temperature or magnetic field. Earlier I have posted about this issue for the case of magnetic fields in Hubbard model calculations.

So when should theorists ignore experimentalists? When do I wish I had ignored them?

I think my mistake has been to sometimes get caught up in the puzzle of specific results of individual experimentalists.

Suppose an experimentalist comes to you and says "We have these interesting/weird results on this exotic material using our fancy new fangled measuring technique. Maybe you can help us explain them." I recommend listening politely and not getting involved. Wait until another group has independently observed similar results on a different sample with a different technique.

I also think that sometimes experimentalists get hung up on small discrepancies between theory and experiment and try to get us to explain them. There are important historical cases where this has been important. But, I think often the benefits to theorists can be marginal.

I have just focussed on the scientific benefits from the fruitful interaction of theorists with experimentalists. I think there can also be some significant career benefits (and liabilities) because generally experimentalists have more money and clout than theorists and so being liked by them can be a significant career booster. But, that is another story....

I welcome comments and peoples own experiences.
I would also be interested to hear an experimentalists view on listening (not too much) to theorists!

MIstakes happen

I was disappointed to find a mistake in one of the figures of my recent paper on hydrogen bonding. Fortunately, the mistake has no implications for the results in the paper. I just made a basic mistake when using Mathematica(!) to produce the figure. (Rather ironic and noteworthy given recent discussions on this blog about the dangers of Mathematica).

The upper two plots in Figure 2 of the paper should be replaced with those below.

The mistake was kindly pointed out to me by Sai Ramesh and Bijyalaxmi Athokpam during my recent visit to Bangalore. They found they could not reproduce the figure and were wondering why.

In hindsight, it is obvious that there is something wrong with the original plots. Consider the energy gap between the two adiabatic curves at the co-ordinate at which the diabatic curves cross. This energy is 2 times Delta, the off-diagonal matrix element which couples the two diabatic states. A major idea/assumption in the paper is that Delta decreases exponentially with increasing R, the donor-acceptor distance. However, in the original figure this gap does not vary with R! The new curves above clearly show this trend.

It is amazing to me that this basic point was missed by me, and by several colleagues and referees who read the paper. But I must take full responsibility.

What should be learn from this?

1. It does not matter how many times we check something, we can still make basic mistakes. The easiest person to fool is yourself.
Co-authors need to be particularly diligent in checking each others work.
A fresh set of eyes may reveal problems.
Trying to reproduce results from scratch is often a good check.

2. Just because something is published does not mean it is correct!
When we find something in a published paper that is not quite right, we should not assume it is correct.

Mistakes happen.

40 years of collaborative quantum chemistry

There is a very nice article in the Journal of Organic Chemistry
With a Little Help from My Friends: Forty Years of Fruitful Chemical Collaborations
by Weston Thatcher Borden

Borden's career is unusual in that he has done both organic synthesis [i.e., actually making molecules] and computational quantum chemistry.

The article is worth reading for several reasons. It describes some
-interesting organic chemistry and shows how quantum chemistry has illuminated it
-characteristics of fruitful collaborations, both between theorists and between theorists and experimentalists
-interesting history and personal vignettes and perspectives

On the latter I found the following throwaway line rather disturbing and disappointing:

When I was an Assistant Professor at Harvard, unlike most of my colleagues in the Chemistry Department, Bill Doering seemed genuinely interested in talking about chemistry with me.

Unfortunately, this happens too often. I would be curious to know why Borden thinks this was. Sometimes it is because people are too "busy" and/or preoccupied with their own little world. The worst reason can be senior scientists actually lose interest in science and get consumed with funding, politics, ...alternatives to struggling to do significant research.

Some of the insights in the article justify a blog post in their own right and so I hope I will post separately about writing up quantum chemistry calculations, tunneling by carbon in organic reactions, symmetry breaking in TMM, and "different electronic states of the same molecule can have different MOs [Molecular Orbitals],..."

A paper of Borden's featured in an earlier post Seeing how degenerate radicals can be

A useful file sharing resource for collaborations

I have just started using Dropbox to share files with other people.

Ben Powell and I are currently writing a review article together and it is proving extremely useful and pretty much bug free (provided more than one person is not editing a file at the same time!).

It saves the need to keep emailing each other the latest version of all the files.

It is also a much easier way to share large files and folders than emailing them.

Highly recommended.