Functional Subsystems and Strong Correlation in Photosynthetic Light Harvesting

The Middle Science: Traversing Scale In Complex Many-Body Systems

“…By significant ingenuity, physicists, chemists, and materials scientists have defanged the many-body demon and accelerated the progress of science through systematically improved approximations that encompass only a few sets of interactions at a time (for example, through the mean field approximations or perturbation theories). However, it is well acknowledged that such approaches can come at a great cost, − including the inability to predict the phase diagram of strongly correlated metals such as plutonium, the grand challenge of accurately simulating magnetic states and quantum phase transitions within nano- and quantum materials, − and developing an understanding of excited state correlation effects within large photosystems relevant to light harvesting. , The challenge leveled by Feynman in 1959 has led to the development of molecular machinery capable of carrying out complex chemical reactions that mimic nature and has simultaneously influenced the development of massively parallel computing architectures that underpin not only exascale computing but also the so-called quantum revolution. Ironically, this advanced computing architecture lays the foundation for moving away from the science at the “bottom” and into a “middle science” that has the potential to use computing power combined with the latest advancements of data science (DS) to create computationally tractable approaches that account for the full impact of many-body interactions across lengths and time scales.…”

Effect of Heterojunction on Exciton Binding Energy and Electron–Hole Recombination Probability in CdSe/ZnS Quantum Dots

“…In addition to experimental studies, theoretical approaches have been used to study electron–hole interactions in chemical systems for photovoltaic applications. − For smaller quantum dots, an all-electron treatment can be used with methods like density functional theory (DFT), − GW–Bethe–Salpeter, − many-body perturbation theory, , and reduced-density matrix method. − However, treatment of larger quantum dots becomes computationally prohibitive with all-electron theoretical methods, and traditionally, atomistic semiempirical pseudopotential methods have been used to address this problem. ,,− …”

Contracted Schrödinger equation in quantum phase‐space

“…There are an infinite number of phase space distributions that can be used and it would be of interest to obtain the hierarchy for the general class of distributions. [10,11,13] There has been very significant progress made in solving the hierarchy equations particularly in the works of Mazziotti, [22][23][24][25][26] Nakatsuji, [27][28][29][30][31] and Valdemoro [32][33][34][35][36] and their respective coworkers. Part of the reason for the immense progress is that the N-representability conditions have been taken into account.…”