Related papers: Projected-Dipole Model for Quantum Plasmonics
The nuclear time-dependent density functional theory (TDDFT) is a tool of choice for describing various dynamical phenomena in atomic nuclei. In a recent study, we reported an extension of the framework - the multiconfigurational TDDFT…
Polarizability is a key response property of physical and chemical systems, which has an impact on intermolecular interactions, spectroscopic observables, and vacuum polarization. The calculation of polarizability for quantum systems…
We extend the density-functional theory for superconductors (SCDFT) to take account of the dynamical structure of the screened Coulomb interaction. We construct an exchange-correlation kernel in the SCDFT gap equation on the basis of the…
Theoretical studies of photochemical processes require a description of the energy surfaces of excited electronic states, especially near degeneracies, where transitions between states are most likely. Systems relevant to photochemical…
Million-atom quantum simulations are in principle feasible with Orbital-Free Density Functional Theory (OF-DFT) because the algorithms only require simple functional minimizations with respect to the electron density function. In this…
We study the plasmonic properties of coupled noble-metal nanochains in the case of different number of coupled chains and doping by different transition-metal (TM) atoms within the time-dependent density-functional theory (TDDFT) approach.…
The primary computational challenge when simulating nonadiabatic ab initio molecular dynamics is the unfavorable compute costs of electronic structure calculations with molecular size. Simple electronic structure theories, like…
Molecular absorption and photo-electron spectra can be efficiently predicted with real-time time-dependent density-functional theory (TDDFT). We show here how these techniques can be easily extended to study time-resolved pump-probe…
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 explore the collective electromagnetic response in atomic clusters of various sizes and geometries. Our aim is to understand, and hence to control, their dielectric response, based on a fully quantum-mechanical description which captures…
Due to efficient scaling with electron number N, density functional theory (DFT) is widely used for studies of large molecules and solids. Restriction of an exact mean-field theory to local potential functions has recently been questioned.…
Our theoretical examination of second and third harmonic generation from metal-based nanostructures predicts that nonlocal and quantum tunneling phenomena can significantly exceed expectations based solely on local, classical…
Non-local effects in the optical response of noble metals are shown to produce significant blueshift and near-field quenching of plasmons in nanoparticle dimers, nanoshells, and thin metal waveguides. Compared with a local description…
We provide a new formulation of Time-Dependent Density Functional Theory (TDDFT) based on the geometric structure of the set of states constrained to have a fixed density. Orbital-free TDDFT is formulated using a hydrodynamics equation…
Interaction of electromagnetic radiation with time-variant objects is a fundamental problem whose study involves foundational principles of classical electrodynamics. Such study is a necessary preliminary step for delineating the novel…
A novel parallel hybrid quantum-classical algorithm for the solution of the quantum-chemical ground-state energy problem on gate-based quantum computers is presented. This approach is based on the reduced density-matrix functional theory…
The magnetic dipole (M1) and electric quadupole (E2) responses of two-dimensional quantum dots with an elliptic shape are theoretically investigated as a function of the dot deformation and applied static magnetic field. Neglecting the…
Plasmons in low-dimensional systems respresent an important tool for coupling energy into nanostructures and the localization of energy on the scale of only a few nanometers. Contrary to ordinary surface plasmons of metallic bulk materials,…
The collective interactions of nanoparticles arranged in periodic structures give rise to high-$Q$ in-plane diffractive modes known as surface lattice resonances. While these resonances and their broader implications have been extensively…
Time-dependent density-functional theory (TDDFT) is a central tool for studying the dynamical electronic structure of molecules and solids, yet aspects of its mathematical foundations remain insufficiently understood. In this work, we…