For some professionally, vocationally, or technically oriented careers, curricula delivered in higher education establishments may focus on teaching material related to a single discipline. By contrast, multidisciplinary, interdisciplinary, and transdisciplinary teaching (MITT) results in improved affective and cognitive learning and critical thinking, offering learners/students the opportunity to obtain a broad general knowledge base. Chemistry is a discipline that sits at the interface of science, technology, engineering, mathematics, and medicine (STEMM) subjects (and those aligned with or informed by STEMM subjects). This article discusses the significant potential of inclusion of chemistry in MITT activities in higher education and the real-world importance in personal, organizational, national, and global contexts. It outlines the development and implementation challenges attributed to legacy higher education infrastructures (that call for creative visionary leadership with strong and supportive management and administrative functions), and curriculum design that ensures inclusivity and collaboration and is pitched and balanced appropriately. It concludes with future possibilities, notably highlighting that chemistry, as a discipline, underpins industries that have multibillion dollar turnovers and employ millions of people across the world.

The local density approximation (LDA) constructed through quantum Monte Carlo calculations of the homogeneous electron gas (HEG) is the most common approximation to the exchange-correlation functional in density functional theory. We introduce an alternative set of LDAs constructed from slablike systems of one, two and three electrons that resemble the HEG within a finite region, and illustrate the concept in one dimension. Comparing with the exact densities and Kohn-Sham potentials for various test systems, we find that the LDAs give a good account of the self-interaction correction, but are less reliable when correlation is stronger or currents flow.

For two prototype systems, we calculate the exact exchange-correlation kernels fxc(x, x , ω) of time-dependent density functional theory. fxc, the key quantity for optical absorption spectra of electronic systems, is normally subject to uncontrolled approximation. We find that, up to the first excitation energy, the exact fxc has weak frequency-dependence and a simple, though non-local, spatial form. For higher excitations, the spatial behavior and frequency-dependence become more complex. The accuracy of the underlying exchange-correlation potential is of crucial importance.Time-dependent Kohn-Sham density functional theory [1, 2] (TDDFT) is in principle an exact and efficient theory of the excited-state properties of many-electron systems, including a wide variety of important spectroscopies such as optical absorption spectra of molecules and solids. However its application is restricted by the limitations of the available approximate functionals for electron exchange and correlation -in particular the exchange-correlation kernel, f xc , the functional derivative of the exchange-correlation potential with respect to the electron density. To assist the construction of more powerful approximations for f xc , we calculate the exact f xc for small prototype systems, and analyze its character, including key aspects in which it differs from the common approximations.In the Runge-Gross formulation [1] of TDDFT the real system of interacting electrons is mapped onto an auxiliary system of noninteracting electrons moving in an effective local Kohn-Sham (KS) potential v KS = v ext +v H + v xc , with both systems having the same electron density n at all points in space and time. Many TDDFT calculations are done within the framework of linear response theory, which describes how a system responds upon application of a weak, time-dependent external perturbation. The induced density is described by the interacting density-response function, the functional derivative χ = δn/δv ext . χ is related to the non-interacting densityresponse function of the KS system, χ 0 = δn/δv KS , by the Dyson equation [3] [4] χ = χ 0 + χ 0 (u + f xc )χ, where u is the bare Coulomb interaction. χ 0 is to be obtained from a ground-state DFT calculation. χ can then be used to compute, for example, the optical absorption spectrum of the system,In practice, both v xc and its functional derivative f xc must be approximated. While there have been some successes, the commonly used adiabatic TDDFT functionals, such as the adiabatic local density approximation [5, 6] (ALDA), often fail in extended systems. For example, the optical absorption spectra of many semiconductors and insulators are not even qualitatively de-scribed, with excitonic effects and many-electron excitations omitted [7,8], and the optical gap underestimated.Here, approximations for f xc achieve little improvement over the random phase approximation (RPA), in which f xc is neglected entirely [9]. Attempts to improve approximations for f xc include exact-exchange methods [10][11][12][13]...

Obtaining accurate ground and low-lying excited states of electronic systems is crucial in a multitude of important applications. One ab initio method for solving the Schrödinger equation that scales favorably for large systems is variational quantum Monte Carlo (QMC). The recently introduced deep QMC approach uses ansatzes represented by deep neural networks and generates nearly exact ground-state solutions for molecules containing up to a few dozen electrons, with the potential to scale to much larger systems where other highly accurate methods are not feasible. In this paper, we extend one such ansatz (PauliNet) to compute electronic excited states. We demonstrate our method on various small atoms and molecules and consistently achieve high accuracy for low-lying states. To highlight the method’s potential, we compute the first excited state of the much larger benzene molecule, as well as the conical intersection of ethylene, with PauliNet matching results of more expensive high-level methods.