Abstract
Over the last few years, extraordinary advances in experimental and theoretical tools have allowed us to monitor and control matter at short time and atomic scales with a high degree of precision. An appealing and challenging route toward engineering materials with tailored properties is to find ways to design or selectively manipulate materials, especially at the quantum level. To this end, having a state-of-the-art ab initio computer simulation tool that enables a reliable and accurate simulation of light-induced changes in the physical and chemical properties of complex systems is of utmost importance. The first principles real-space-based Octopus project was born with that idea in mind, i.e., to provide a unique framework that allows us to describe non-equilibrium phenomena in molecular complexes, low dimensional materials, and extended systems by accounting for electronic, ionic, and photon quantum mechanical effects within a generalized time-dependent density functional theory. This article aims to present the new features that have been implemented over the last few years, including technical developments related to performance and massive parallelism. We also describe the major theoretical developments to address ultrafast light-driven processes, such as the new theoretical framework of quantum electrodynamics density-functional formalism for the description of novel light-matter hybrid states. Those advances, and others being released soon as part of the Octopus package, will allow the scientific community to simulate and characterize spatial and time-resolved spectroscopies, ultrafast phenomena in molecules and materials, and new emergent states of matter (quantum electrodynamical-materials).
Highlights
It is a general challenge in the electronic structure community to develop accurate and efficient methods for modeling materials of ever increasing complexity in order to predict their properties
During the last few years, novel directions of research emerged in the fields of chemistry, physics, and materials science that required the development of novel simulation tools needed to face the new challenges posed by those experimental advances and emerging phenomena
We focus our attention on the recently added features and, on the ones that have not been described in the previous papers.17–19. These new features include the implementation of new levels of self-consistent and microscopic couplings of light and matter, the treatment of solvent effects through the polarizable continuum model (PCM), the implementation of various methods to treat van der Waals interactions, new methods to calculate magnons, conductivities, and photoelectron spectroscopy from real-time time-dependent density functional theory (TDDFT), and the calculation of orbital magneto-optical responses
Summary
It is a general challenge in the electronic structure community to develop accurate and efficient methods for modeling materials of ever increasing complexity in order to predict their properties In this respect, time-dependent density functional theory (TDDFT) and related methods have become a natural choice for modeling systems in and out of their equilibrium. We focus our attention on the recently added features and, on the ones that have not been described in the previous papers.17–19 These new features include the implementation of new levels of self-consistent and microscopic couplings of light and matter, the treatment of solvent effects through the polarizable continuum model (PCM), the implementation of various methods to treat van der Waals (vdW) interactions, new methods to calculate magnons, conductivities, and photoelectron spectroscopy from real-time TDDFT, and the calculation of orbital magneto-optical responses. II–XII the new implementations of physical theories and algorithms that allow us to deal with non-equilibrium phenomena in materials and nanostructures Atomic units are used throughout the paper
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