Related papers: Analysis of the interaction between classical and …
Most of the performances of electrochemical devices are governed by molecular processes taking place at the solution-electrode interfaces and molecular simulation are the main way to study these processes. Aqueous electrochemical systems…
The simulation of nuclear magnetic resonance (NMR) experiments is a notoriously difficult task, if many spins participate in the dynamics. The recently established dynamic mean-field theory for high-temperature spin systems (spinDMFT)…
The emerging field of plasmonics can lead to enhanced light matter interactions at extremely nanoscale regions. Plasmonic (metallic) devices promise to efficiently control both classical and quantum properties of light. Plasmonic waveguides…
The integration of quantum machine learning with classical deep learning offers promising avenues for medical image analysis by mapping data into high-dimensional Hilbert spaces. However, effectively unifying these distinct paradigms…
A key question of quantum optics is how nonclassical bi-photon correlations at low power evolve into classical coherence at high-power. Direct observation of the crossover from quantum to classical behavior is desirable, but difficult due…
Combining classical density functional theory (cDFT) with quantum mechanics (QM) methods offers a computationally efficient alternative to traditional QM/molecular mechanics (MM) approaches for modeling mixed quantum-classical systems at…
A hot-spot of high local field can be created in between two closely placed metal nanoparticles by irradiating them with an appropriate wavelength and polarization of incident light. The strength of the field at the hot-spot is expected to…
We investigate magnetic and charge correlations in graphene by using the formulation of extended dynamical mean-field theory (E-DMFT) for two-sublattice systems. First, we map the average non-local interaction onto the effective static…
We consider plasmonic metasurfaces constituted by an arbitrary periodic arrangement of spherical metallic nanoparticles. Each nanoparticle supports three degenerate dipolar localized surface plasmon (LSP) resonances. In the regime where the…
The description of optical properties of subnanometer junctions is particularly challenging. Purely classical approaches fail, because the quantum nature of electrons needs to be considered. Here we report on a novel classical fully…
The combination of density functional theory with dynamical mean-field theory (DFT+DMFT) has become a powerful first-principles approach to tackle strongly correlated materials in condensed matter physics. The wide use of this approach…
The computational study of DNA and its interaction with ligands is a highly relevant area of research, with significant consequences for developing new therapeutic strategies. However, the computational description of such large and complex…
Quantum key distribution (QKD) is one of the most practical applications in quantum information processing, which can generate information-theoretical secure keys between remote parties. With the help of the wavelength-division multiplexing…
We develop a consistent quantum description of surface plasmons interacting with quantum emitters and external electromagnetic field. Within the framework of macroscopic electrodynamics in dispersive and absorptive medium, we derive, in the…
Molecular-level understanding of the interactions between the constituents of an atomic structure is essential for designing novel materials in various applications. This need goes beyond the basic knowledge of the number and types of…
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…
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…
Semiconductor quantum dots (QDs) provide an essential link between light and matter in emerging fields such as light-harvesting, all-solid-state quantum communication, and quantum computing. QDs are excellent single-photon sources and can…
Predicting interfacial thermodynamics across molecular and continuum scales remains a central challenge in computational science. Classical density functional theory (cDFT) provides a first-principles route to connect microscopic…
A configuration-interaction time-dependent density functional theory (CI-TDDFT) for nuclear dynamics is developed. In this framework, the correlated nuclear many-body wave function is expanded in terms of time-dependent many-particle…