Related papers: Analysis of the interaction between classical and …
We investigate the nonlinear optical response of graphene nanoribbon (GNR) heterojunctions both without and with one or multiple topological interface states. By implementing a distant-neighbor quantum-mechanical (DNQM) method, we…
We propose a 2D graphene structure containing atomic ensemble as a platform for implementing nanoscale enhanced coherent interactions of plasmonic fields with resonant atomic systems. We determine the graphene surface plasmon modes, and the…
Time-dependent density-functional theory (TDDFT) is widely used to describe electronic excitations in complex finite systems with large numbers of atoms, such as biomolecules and nanocrystals. The first part of this paper will give a simple…
A mixed quantum-classical approach is introduced which allows the dynamical response of molecules driven far from equilibrium to be modeled. This method is applied to the interaction of molecules with intense, short-duration laser pulses.…
We developed a general framework for hybrid quantum-classical computing of molecular and periodic embedding approaches based on an orbital space separation of the fragment and environment degrees of freedom. We demonstrate its potential by…
Recent advances in nanofabrication technology now enable unprecedented control over 2D heterostructures, in which single- or few-atom thick materials with synergetic opto-electronic properties can be combined to develop next-generation…
To reach the next frontier in multimode nonlinear optics, it is crucial to better understand the classical and quantum phenomena of systems with many interacting degrees of freedom -- both how they emerge and how they can be tailored to…
Density functional theory (DFT) is a powerful theoretical tool widely used in such diverse fields as computational condensed matter physics, atomic physics, and quantum chemistry. DFT establishes that a system of $N$ interacting electrons…
This paper presents real-time time-dependent density functional theory (TDDFT) ab-initio simulations of selected armchair carbon nanotubes (CNTs). By scaling the lengths of CNTs, we provide a comprehensive analysis of the Tomonaga-Luttinger…
Classical density functional theory (DFT) of fluids is a valuable tool to analyze inhomogeneous fluids. However, few numerical solution algorithms for three-dimensional systems exist. Here we present an efficient numerical scheme for fluids…
We study the optical properties of small gold chains doped with different transition metal (TM) atoms (Ni,Rh,Fe) by using the time-dependent density-functional theory (TDDFT) approach. The optical absorption spectrum of such systems…
Plasmon decay via the surface or interface is a critical process for practical energy conversion and plasmonic catalysis. However, the relationship between plasmon damping and the coupling between the plasmon and 2D materials is still…
Ultrafast real-time dynamics are critical for understanding a broad range of physical processes. Real-time time-dependent density functional theory (rt-TDDFT) has emerged as a powerful computational tool for simulating these dynamics,…
Inspired by the formulation of quantum-electrodynamical time-dependent density functional theory (QED-TDDFT) by Rubio and coworkers, we propose an implementation that uses dimensionless amplitudes for describing the photonic contributions…
A many mode Floquet theory (MMFT) formalism is applied to study the interaction of a polychromatic rf-field with cold atoms trapped in a quadrupole magnetic trap. In this work, the validity of MMFT approach is first established by comparing…
We study plasmonic excitations in the limit of few electrons, in one-atom thick sodium chains, and characterize them based on collectivity. We also compare the excitations to classical localised plasmon modes and find for the longitudinal…
Time-Dependent Density Functional Theory (TDDFT) has recently been extended to describe many-body open quantum systems (OQS) evolving under non-unitary dynamics according to a quantum master equation. In the master equation approach,…
Unusual optoelectronic properties of diamondoids produce some discrepancies between experiments and the outstanding many-body calculation outputs. Therefore, many theoretical efforts are attracted to resolve these inconsistencies. Here…
The interaction of laser fields with solid-state systems can be modeled efficiently within the velocity-gauge formalism of real-time time dependent density functional theory (RT-TDDFT). In this article, we discuss the implementation of the…
Following a previous paper [Y. Shi, Phys. Rev. C 98, 014329(2018)], we present an extension of the density-functional theory to allow for dynamic calculations based on the obtained static Hartree-Fock results. We perform extensive benchmark…