ACS Energy Letters paper out

Check out our 'just accepted' paper [at ACS Energy Letters] on future prospects in quantum chemistry for research in materials and energy research (link here). Given the fast paced advancements in artificial intelligence and learning algorithms, we believe they will have considerable impact in computational chemistry. If the application of DFT survives this wave, an algorithm may choose or create a dft model for you to study some specific material, and its properties; or even come up with a candidate material for a given application. Otherwise, new forms of computer-generated theoretical models might arise for these purposes


Book on Group Theory

Browsing for irreps the other day I found this recent book on group theory and applications. It's an interesting and useful reference, includes formalism and examples of groups in solids and molecules. Link:

Printing correlation energy in nwchem dft calculations

I learned the hard way (examining the code, the variables nexc [sometimes nExc] and idecomp are confusing) that the keyword "decomp" activates decomposition of the exchange-correlation energy into exchange and correlation. So the dft block should look like:


Cheap Stabilization of a Perovskite Solar Cell

A news article popped up in my newsfeed about a record in stability. This article shows that copper thyocianate can work as hole-transport material in a lead-based perovskite solar cell. They seem to achieve 1k-hour stability. Very promising indeed. Does lead have its days numbered?

JCP paper out

Some of my work on the Runge-Gross theorem (the Hohenberg-Kohn theorem of TDDFT) was published this morning (JCP, 147, 134110). This theorem states that the time-dependent electronic density determines the potential uniquely (up to a constant), so we can define observables as time-dependent density-functionals. This manuscript extends the theorem to include time-dependent densities and potentials that are not Taylor expandable with respect to time. The Supp Info includes an alternative method, and an application to time-dependent current-density functional theory.

The Canonical Laws of C and Fortran

Just want to put some links here on the standard sources of the C language and Fortran. Sometimes it's reaffirming to read the official documents suggesting how the compilers should interpret the language. In general this page ,

has most of those references, including info on chips. Although the standards aren't officially released very often, there seems to be constant communication discussing future updates.

The current standard of C is C11, public version: .

Links to Fortran standards: .

This compact list of gnu packages is great:,

search the package, its documentation, and download it into a .txt file (few exceptions). I just use vim to browse them. The g77 docs have some useful notes on interoperability between C and Fortran.