Computational Modeling of Polariton Chemistry
Par šo e-grāmatu
The authors find this particularly appealing, as the field necessitates the marriage between two things they find deeply fascinating—the (quantum) theory of light and of matter—in this case, cavity quantum electrodynamics and molecular quantum mechanics (CQED). They also have found it both challenging and rewarding to deepen their knowledge and understanding of these two theories, and as a group primarily composed of chemists, this work has often required them to grapple with the fact that there exist very few introductory resources aimed at chemists that cover CQED. The concepts and formalism of CQED are not part of the lingua franca of physical chemistry courses at the undergraduate level for sure, and rarely at the graduate level.
The authors’ main motivation for this digital primer was to create a resource that could introduce these concepts in language that is familiar to chemists, and within a context that chemists can appreciate. They also wanted to provide working code, implementing several different models and comparing their results; the authors believe the implementation can be quite complementary to the formalism and can help build intuition about them more quickly. In principle, it can also give students a jump-start to performing real calculations and simulations. To that end, students are encouraged to work through the manipulations actively and to attempt to implement their own versions of the code.
Par autoru
Ruby Manderna is a Ph.D. student in the Department of Chemistry and Nanoscale Science at the University of North Carolina at Charlotte, specializing in theoretical and computational chemistry. She is currently working on software and method developments in polaritonic chemistry. She received an M.Sc. in Physics from Delhi Technological University in 2021, followed by a B.Sc. degree in Mathematics, Physics, and Computer Science from Delhi University in 2019.
Peyton Roden is a chemistry master’s student at the University of North Carolina at Charlotte. He is currently working on perturbative methods for polariton chemistry and exploring changes to chemistry under strong light–matter coupling. Peyton received his B.S. in Chemistry and Computer Science from The University of North Carolina at Charlotte in 2023.
P. Lane Tolley is a Ph.D. student at Pennsylvania State University, studying theoretical quantum chemistry. Lane’s background is in quantum dynamics simulations and the application of quantum electrodynamic configuration interaction methods to polaritonic systems. Lane received his Bs.C in Chemistry from The University of North Carolina at Charlotte.
Nam Vu is a postdoc in the Department of Chemistry at the University of North Carolina at Charlotte. He received his master’s degree in biological chemistry at the Korea Institute of Science and Technology (KIST) and his doctoral degree in physical chemistry at Florida State University. His research focuses on electronic structure theory.
Jay Foley is an Associate Professor of Chemistry at UNC Charlotte. His research expertise is in the theory and modeling of light–matter interactions, and his group is currently focused on developing quantum mechanical tools for molecules interacting with quantized light. His group also develops software tools for designing materials for spectrally selective absorption, emission, and thermal radiation for energy applications. Jay completed his B.S. in Chemistry at Georgia Institute of Technology in 2006 and his Ph.D. in Physical Chemistry at The University of Chicago in 2012. He was a postdoctoral fellow in the Center for Nanoscale Materials Theory and Modeling Group at Argonne National Laboratory from 2012 to 2015. He was an Assistant Professor at William Paterson University from 2015 to 2021 and an Associate Professor at William Paterson from 2021 to 2022 before moving to UNC Charlotte as an Associate Professor in Fall 2022. The American Chemical Society Petroleum Research Fund, the Research Corporation for Science Advancement, the National Science Foundation, and the Department of Energy have supported his work.
