Related papers: Application of time-dependent density functional t…
This paper develops, in precise quantum electrodynamic terms, photonic attributes of the "optical chirality density", one of several measures long known to be conserved quantities for a vacuum electromagnetic field. The analysis lends…
The electron density $n(\rb,t)$, which is the central tool of time-dependent density functional theory, is presently considered to be derivable from a one-body time-dependent potential $V(\rb,t)$, via one-electron wave functions satisfying…
Circular dichroism (CD), induced by chirality, is an important tool for manipulating light or for characterizing morphology of molecules, proteins, crystals and nano-structures. CD is manifested over a wide size-range, from molecules to…
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…
We present a variational formulation of Time-Dependent Density Functional Theory similar to the constrained-search variational formulation of ground-state density-function theory. The formulation is applied to justify the time-dependent…
We propose a nonadiabatic time-dependent spin-density functional theory (TDSDFT) approach for studying the single-electron excited states and the ultrafast response of systems with strong electron correlations. The correlations are…
We discuss the calculation of collective excitations in atomic clusters using the time-dependent local density approximation. In principle there are many formulations of the TDLDA, but we have found that a particularly efficient method for…
The time-dependent density functional theory (TDDFT) provides a unified description of the structure and reaction. The linear approximation leads to the random-phase approximation (RPA) which is capable of describing a variety of collective…
An approach to generalize any kind of collinear functionals in density functional theory to non-collinear functionals is proposed. This approach, for the very first time, satisfies the correct collinear limit for any kind of functionals,…
We report on a universal topological dichroism of chiral three-dimensional systems in response to the chirality of light. We show that chiral topological invariants result in integer-quantized dichroic excitation rate differences. Moreover,…
The coupling constant dependence is derived in time-dependent {\em current} density functional theory. The scaling relation can be used to check approximate functionals and in conjunction with the adiabatic connection formula to obtain the…
Atomically thin transition metal dichalcogenides (TMDs) hold promising potential for applications in optoelectronics. Due to their direct band gap and the extraordinarily strong Coulomb interaction, TMDs exhibit efficient light-matter…
We introduce a new paradigm: the chiral electromagnetic local density of states (LDOS) in a spiral plasmonic nanostructure. In both classical and quantum regimes, we reveal using scanning near-field optical microscopy (NSOM) in combination…
For closed-shell systems, the local density approximation (LDA) and the LYP, BLYP, and B3LYP functionals are shown to be compatible with reference-state one-particle density-matrix theory, where this recently introduced formalism is based…
A quantum electrodynamical time-dependent density functional theory framework is applied to describe strongly coupled light--matter interactions in cavity environments. The formalism utilizes a tensor product approach, coupling real-space…
Circular dichroism spectroscopy is an essential technique for understanding molecular structure and magnetic materials, but spatial resolution is limited by the wavelength of light, and sensitivity sufficient for single-molecule…
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…
This paper concerns optical properties of the isotropic phase above the isotropic-cholesteric transition and of the blue phase BP III. We introduce an effective index, which describes spatial dispersion effects such as optical rotation,…
Using the Runge-Gross theorem that establishes the foundation of Time-dependent Density Functional Theory (TDDFT) we prove that for a given electronic Hamiltonian, choice of initial state, and choice of fragmentation, there is a unique…
It is shown theoretically that a nonchiral, two-dimensional array of metallic spheres exhibits optical activity as manifested in calculations of circular dichroism. The metallic spheres occupy the sites of a rectangular lattice and for…