Related papers: Unified ab initio quantum-electrodynamical density…
We introduce the unification of dynamical mean field theory (DMFT) and linear-scaling density functional theory (DFT), as recently implemented in ONETEP, a linear-scaling DFT package, and TOSCAM, a DMFT toolbox. This code can account for…
Kohn-Sham (KS) density functional theory (DFT) is a very efficient method for calculating various properties of solids as, for instance, the total energy, the electron density, or the electronic band structure. The KS-DFT method leads to…
We propose a new molecular simulation framework that combines the transferability, robustness and chemical flexibility of an ab initio method with the accuracy and efficiency of a machine learned force field. The key to achieve this mix is…
We explore the quantum dynamics of photoassociation of Bose-Einstein condensed atoms into molecules using an optical cavity field. Inside of an optical resonator, photoassociation of quantum degenerate atoms involves the interaction of…
The orbital and spin magnetization of a cavity-embedded quantum dot array defined in a GaAs heterostructure are calculated within quantum-electrodynamical density-functional theory (QEDFT). To this end a gradient-based exchange-correlation…
Subsystem Density-Functional Theory (DFT) is an emerging technique for calculating the electronic structure of complex molecular and condensed phase systems. In this topical review, we focus on some recent advances in this field related to…
We develop a method in which the electronic densities of small fragments determined by Kohn-Sham density functional theory (DFT) are embedded using stochastic DFT to form the exact density of the full system. The new method preserves the…
A classical density functional theory (cDFT) based on the PC-SAFT equation of state is proposed for the calculation of adsorption equilibria of pure substances and their mixtures in covalent organic frameworks (COFs). Adsorption isotherms…
We investigate a cavity quantum electrodynamic effect, where the alignment of two-dimensional freely rotating optical dipoles is driven by their collective coupling to the cavity field. By exploiting the formal equivalence of a set of…
A key ingredient of cavity quantum-electrodynamics (QED) is the coupling between the discrete energy levels of an atom and photons in a single-mode cavity. The addition of periodic ultra-short laser pulses allows one to use such a system as…
We have integrated density functional theory (DFT) into quantitative convergent-beam electron diffraction (QCBED) to create a synergy between experiment and theory called QCBED-DFT. This synergy resides entirely in the electron density…
Stochastic and mixed stochastic-deterministic density functional theory (DFT) are promising new approaches for the calculation of the equation-of-state and transport properties in materials under extreme conditions. In the intermediate warm…
This chapter presents controlled approximations of Kohn-Sham density functional theory (DFT) that enable very large scale simulations. The work is motivated by the study of defects in crystalline solids, though the ideas can be used in…
Quantum-mechanically-driven charge polarization and charge transfer are ubiquitous in biomolecular systems, controlling reaction rates, allosteric interactions, ligand-protein binding, membrane transport, and dynamically-driven structural…
Deep neural networks (DNNs) have been used to successfully predict molecular properties calculated based on the Kohn--Sham density functional theory (KS-DFT). Although this prediction is fast and accurate, we believe that a DNN model for…
Given a partition of a large system into an active quantum mechanical (QM) region and its environment, we present a simple way of embedding the QM region into an effective electrostatic potential representing the environment. This potential…
The combination of density functional theory with dynamical mean-field theory (DFT+DMFT) has become a powerful first-principles approach to tackle strongly correlated materials in condensed matter physics. The wide use of this approach…
A common experimental setup in cavity quantum electrodynamics (QED) consists of a single two-level atom interacting with a single mode of the electromagnetic field inside an optical cavity. The cavity is externally driven and the output is…
A simplified density functional theory (DFT) method for charged adsorbates on an ultrathin, insulating film supported by a metal substrate is developed and presented. This new method is based on a previous DFT development that uses a…
Cavity electrodynamics offers a unique avenue for tailoring ground-state material properties, excited-state engineering, and versatile control of quantum matter. Merging these concepts with high-field physics in the terahertz (THz) spectral…