相关论文: Density-Functional Tight Binding Meets Maxwell: Un…
Routine investigations of plasmonic phenomena at the quantum level present a formidable computational challenge due to the large system sizes and ultrafast timescales involved. This Feature Article highlights the use of density functional…
Density Functional Tight Binding (DFTB) is an attractive method for accelerated quantum simulations of condensed matter due to its enhanced computational efficiency over standard Density Functional Theory approaches. However, DFTB models…
We investigate the control of interacting matter through strong coupling to a single electromagnetic mode, such as the photon mode in a Fabry-Perot or split-ring cavity. For this purpose, we analyze the exact effective theory for the…
The coherent strong coupling of molecules with confined light fields to create polaritons - part matter, part light - is opening exciting opportunities ranging from extended exciton transport and inter-molecular energy transfer to modified…
Strong light-matter coupling provides a versatile and novel means to manipulate chemical processes. Here we develop a theoretical framework to investigate the spectroscopy and dynamics of a molecular ensemble embedded in an optical cavity…
The large number of degrees of freedom involved in polaritonic chemistry processes considerably restricts the systems that can be described by any ab initio approach, due to the resulting high computational cost. Semiclassical methods that…
Molecular strong coupling offers exciting prospects in physics, chemistry and materials science. Whilst attention has been focused on developing realistic models for the molecular systems, the important role played by the entire photonic…
Optical fiber Fabry-Perot cavities have been a development facilitating the efficient integration of high-finesse cavities into fiber-optic assemblies. In this work, we demonstrate coupling of two high-finesse fiber cavities by direct…
Strong light-matter interactions facilitate not only emerging applications in quantum and non-linear optics but also modifications of materials properties. In particular the latter possibility has spurred the development of advanced…
Room temperature cavity quantum electrodynamics with molecular materials in optical cavities offers exciting prospects for controlling electronic, nuclear and photonic degrees of freedom for applications in physics, chemistry and materials…
Bridging the gap between first principles methods and empirical schemes, the density functional based tight-binding method (DFTB) has become a versatile tool in predictive atomistic simulations over the past years. One of the major…
When light and matter interact strongly, the resulting hybrid system inherits properties from both constituents, allowing one to modify material behavior by engineering the surrounding electromagnetic environment. This concept underlies the…
This article is a pedagogical introduction to density-functional tight-binding (DFTB) method. We derive it from the density-functional theory, give the details behind the tight-binding formalism, and give practical recipes for…
Molecular complexes are held together via a variety of bonds, but they all share the common feature that their individual entities are in contact. In this work, we introduce and demonstrate the concept of a \textit{molecular optical bond},…
Intermolecular bonds are weak compared to covalent bonds, but they are strong enough to influence the properties of large molecular systems. In this work, we investigate how strong light-matter coupling inside an optical cavity can modify…
Nonperturbative coupling of light with condensed matter in an optical cavity is expected to reveal a host of coherent many-body phenomena and states. In addition, strong coherent light-matter interaction in a solid-state environment is of…
Cavity-mediated light-matter coupling can dramatically alter opto-electronic and physico-chemical properties of a molecule. Ab initio theoretical predictions of these systems need to combine non-perturbative, many-body electronic structure…
We study the coupling of cavities defined by the local modulation of the waveguide width using confocal photoluminescence microscopy. We are able to spatially map the profile of the antisymmetric (antibonding) and symmetric (bonding) modes…
Experimental studies indicate that optical cavities can affect chemical reactions, through either vibrational or electronic strong coupling and the quantized cavity modes. However, the current understanding of the interplay between…
The interaction within a hybrid system consisting of a spherical metal nanoparticle and a nearby organic dye molecule is formulated in a combined quantum-classical approach. Whereas the nanoparticle's polarization field is treated in…