Sage wisdom on computational materials science
Roald Hoffmann and Jean-Paul Malrieu are two of my favourite living theoretical chemists. Both greatly value the role of concepts and intellectual clarity in theory. Hoffmann has featured in 22 posts on this blog. They recently published a wonderful trilogy in Angewandte Chemie. Simulation vs. Understanding: A Tension, in Quantum Chemistry and Beyond. Part A. Stage Setting Part B. The March of Simulation, for Better or Worse Part C. Toward Consilience I add this trilogy to my list of 5 papers every computational chemistry student should read , suggested by me a decade ago. [Malrieu is author of one of those and Hoffmann co-author of another.] Although the trilogy addresses and uses specific examples from computational quantum chemistry it is just as relevant to anyone interested in computational materials science. Actually, I hope that anyone interested in materials science would read and digest it as it gives a sober and balanced perspective about the relationship between theory, si