Neither Physics nor Chemistry

Abstract

The evolution of a discipline at the intersection of physics, chemistry, and mathematics. Quantum chemistry—a discipline that is not quite physics, not quite chemistry, and not quite applied mathematics—emerged as a field of study in the 1920s. It was referred to by such terms as mathematical chemistry, subatomic theoretical chemistry, molecular quantum mechanics, and chemical physics until the community agreed on the designation of quantum chemistry. In Neither Physics Nor Chemistry, Kostas Gavroglu and Ana Simões examine the evolution of quantum chemistry into an autonomous discipline, tracing its development from the publication of early papers in the 1920s to the dramatic changes brought about by the use of computers in the 1970s. The authors focus on the culture that emerged from the creative synthesis of the various traditions of chemistry, physics, and mathematics. They examine the concepts, practices, languages, and institutions of this new culture as well as the people who established it, from such pioneers as Walter Heitler and Fritz London, Linus Pauling, and Robert Sanderson Mulliken, to later figures including Charles Alfred Coulson, Raymond Daudel, and Per-Olov Löwdin. Throughout, the authors emphasize six themes: epistemic aspects and the dilemmas caused by multiple approaches; social issues, including academic politics, the impact of textbooks, and the forging of alliances; the contingencies that arose at every stage of the developments in quantum chemistry; the changes in the field when computers were available to perform the extraordinarily cumbersome calculations required; issues in the philosophy of science; and different styles of reasoning.

The Matter Simulation (R)evolution

“…Löwdin states in his “1967-Program” 6 written for the newly created International Journal of Quantum Chemistry that quantum chemistry “uses physical and chemical experience, deep going mathematical analysis and high speed electronic computers to achieve its results”. Gavroglu and Simões 7 identify these as the four pillars on which the field has rested since its conception (see Figure 1 ).…”

“…In fact, we do have now computational tools at our disposal that allow us to do such calculations routinely and with relatively well-known accuracy. 7 All remaining open issues of this original mission are well identified and understood. In other words, we are now able to solve the complex high-dimensional partial differential equations that govern quantum many-electron systems for arbitrary nuclear frameworks (even with rigorous error assessment 9 − 14 ).…”

Quantum Chemistry and the Quantum Revolution

“…We believe the same is true for the history and philosophy of science. It is our somewhat different perspective on the development of quantum theory from the one that Kostas Gavroglu and Ana Simões (2012) offered in their magisterial Neither Physics nor Chemistry, and in particular, our differing point of view regarding the nature of the quantum revolution that motivate our remarks. What follows is indicative of a larger project that we are working on, namely, to characterize the nature of the quantum revolution.…”

Models, Parameterization, and Software: Epistemic Opacity in Computational Chemistry

“…respects the heir of quantum chemistry in the age of growing computing power available to computational science, but its lineage also traces back to other scientific and instrumental fields in chemistry (physical organic chemistry, protein chemistry, spectroscopies). As a scientific field, it has already been discussed by numerous authors, from the perspective of the history and philosophy of quantum chemistry (Gavroglu and Simões 2012;Park 2003Park , 2009, its more recent transformation into computational quantum chemistry (Lenhard 2014;Fisher 2016aFisher , 2016b, and from the perspective of the development of molecular mechanics force fields in protein chemistry (Wieber 2012).…”