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In this work we give a comprehensive derivation of an exact and numerically feasible method to perform ab-initio calculations of quantum particles interacting with a quantized electromagnetic field. We present a hierachy of…
Based on our previous study [S. Wang $\textit{et al}$. J. Chem. Phys. $\textbf{153}$, 184102 (2020)], we generalize the theory of molecular emission power spectra (EPS) from one molecule to multichromophoric systems in the framework of…
We study electromagnetic properties of a double layer graphene system in which electrons from one layer are coupled with holes from the other layer. The gauge invariant linear response functions are obtained. The frequency dependences of…
Non-homogeneous Poisson processes are used in a wide range of scientific disciplines, ranging from the environmental sciences to the health sciences. Often, the central object of interest in a point process is the underlying intensity…
The various algorithms used to extrapolate particle trajectories from measurements are often very time-consuming with computational complexities which are typically quadratic. In this article, we propose a new algorithm called GEM with a…
We propose a first-principles time-dependent density functional theoretical (TDDFT) approach in momentum (P) space for quantitative study of electron transport in molecular devices under arbitrary biases. In this approach, the basic…
In simulations of metallic interfaces, a critical aspect of metallic behavior is missing from the some of the most widely used classical molecular dynamics force fields. We present a modification of the embedded atom method (EAM) which…
Quantum-accurate computer simulations play a central role in understanding phase-change materials (PCMs) for advanced memory technologies. However, direct quantum-mechanical simulations are necessarily limited to simplified models,…
The fractional quantum Hall effect remains a captivating area in condensed matter physics, characterized by strongly correlated topological order, which manifests as fractionalized excitations and anyonic statistics. Numerical simulations,…
By means of degenerate four-wave mixing (FWM), we investigate the quantum coherence of electron-hole pairs in the presence of a two-dimensional electron gas in modulation-doped GaAs-AlGaAs quantum wells in the quantum Hall effect regime.…
Mathematical models for excitable cells are commonly based on cable theory, which considers a homogenized domain and spatially constant ionic concentrations. Although such models provide valuable insight, the effect of altered ion…
This work explores the use of joint density-functional theory, a new form of density-functional theory for the ab initio description of electronic systems in thermodynamic equilibrium with a liquid environment, to describe electrochemical…
Molecular dynamics simulations have a prominent role in biophysics and drug discovery due to the atomistic information they provide on the structure, energetics and dynamics of biomolecules. Specialized software packages are required to…
We propose masked particle modeling (MPM) as a self-supervised method for learning generic, transferable, and reusable representations on unordered sets of inputs for use in high energy physics (HEP) scientific data. This work provides a…
Excitation-energy transfer (EET) and relaxation in an optically excited building block of poly(phenylene ethynylene) (PPE) dendrimers are simulated using wavepackets with the multilayer multiconfiguration time-dependent Hartree (ML-MCTDH)…
Electronic-structure theory is the foundation of the description of materials including multiscale modeling of their properties and functions. Obviously, without sufficient accuracy at the base, reliable predictions are unlikely at any…
The method has been developed to calculate effects of polarization not only for a atomic core in a field of valent electron, but also polarization of atom as a whole in the electron-hole formalism. A secondary quantized density matrix for…
In this paper, one of the major shortcomings of the conventional numerical approaches is alleviated by introducing the probabilistic nature of molecular transitions into the framework of classical computational electrodynamics. The main aim…
Time-resolved terahertz spectroscopy is used to investigate formation and ultrafast long-distance propagation of electron-hole plasma in strongly photoexcited GaAs and InP. The observed phenomena involve fundamental interactions of…
Despite the intrinsic coupling between electric and magnetic fields in random stationary light, their polarization properties are not mutually determined. A complete second-order description thus necessitates a joint electromagnetic…