Related papers: Projected-Dipole Model for Quantum Plasmonics
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The molecular polarizability describes the tendency of a molecule to deform or polarize in response to an applied electric field. As such, this quantity governs key intra- and inter-molecular interactions such as induction and dispersion,…
We show that classical molecular density functional theory (MDFT), here in the homogeneous reference fluid approximation in which the functional is inferred from the properties of the bulk solvent, is a powerful new tool to study, at a…
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Localized molecular orbitals are often used for the analysis of chemical bonds, but they can also serve to efficiently and comprehensibly compute linear response properties. While conventional canonical molecular orbitals provide an…
Density functional theory (DFT) calculation has had huge success as a tool capable of predicting important physical and chemical properties of condensed matter systems. We calculate the electric dipole moment of a molecule by using the…
Metallic nanostructures exhibit a multitude of optical resonances associated with localized surface plasmon excitations. Recent observations of plasmonic phenomena at the sub-nanometer to atomic scale have stimulated the development of…
The response of an electron system to electromagnetic fields with sharp spatial variations is strongly dependent on quantum electronic properties, even in ambient conditions, but difficult to access experimentally. We use propagating…
Density-functional theory (DFT) has revolutionized computer simulations in chemistry and material science. A faithful implementation of the theory requires self-consistent calculations. However, this effort involves repeatedly diagonalizing…
Theoretical description of oscillations of electron liquid in large metallic nanospheres (with radius of few tens nm) is formulated within random-phase-approximation semiclassical scheme. Spectrum of plasmons is determined including both…
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Can we change the shape of a domain without altering its sizes? By introducing a size-invariant shape transformation, we propose the existence and explore the consequences of a new type of physical effect appearing at the quantum scales,…
We propose an in-silico experiment to introduce classical density functional theory (cDFT). Den- sity functional theories, whether quantum or classical, rely on abstract concepts that are non- intuitive. However, they are at the heart of…
Thermodynamics and dynamics of a classical two-dimensional system with dipole-like isotropic repulsive interactions are studied systematically using extensive molecular dynamics (MD) simulations supplemented by appropriate theoretical…
The key features of density-functional theory (DFT) within a minimalistic implementation of quantum electrodynamics are demonstrated, thus allowing to study elementary properties of quantum-electrodynamical density-functional theory…
Quantum-chemical processes in liquid environments impact broad areas of science, from molecular biology to geology to electrochemistry. While density-functional theory (DFT) has enabled efficient quantum-mechanical calculations which…
Surface waves on a metal nanosphere are described in terms of quantum electrodynamics. The interaction of surface waves with a quantum oscillator is discussed in the dipole approximation. The increase in the spontaneous emission rate of the…