Related papers: The particle-hole map: a computational tool to vis…
An attempt to formulate the optical model of particle-hole-type excitations (including giant resonances) is undertaken. The model is based on the Bethe--Goldstone equation for the particle-hole Green function. This equation involves a…
We introduce a theoretical approach to study the quantum-dissipative dynamics of electronic excitations in macromolecules, which enables to perform calculations in large systems and cover long time intervals. All the parameters of the…
Quantum effects of plasmonic phenomena have been explored through ab-initio studies, but only for exceedingly small metallic nanostructures, leaving most experimentally relevant structures too large to handle. We propose instead an…
We describe the structure of the time-harmonic electromagnetic field of a vertical Hertzian electric dipole source radiating over an infinite, translation invariant two-dimensional electron system. Our model for the electron flow takes into…
Dissipative particle dynamics (DPD) is a novel particle method for mesoscale modeling of complex fluids. DPD particles are often thought to represent packets of real atoms, and the physical scale probed in DPD models are determined by the…
This is a follow-up of our recently proposed work on pseudopotential calculation (Ref. [21]) of atoms and molecules within DFT framework, using cartesian coordinate grid. Detailed results are presented to demonstrate the usefulness,…
Molecular dynamics simulations of biomolecules have been widely adopted in biomedical studies. As classical point-charge models continue to be used in routine biomolecular applications, there have been growing demands on developing…
With the continuous emergence of molecular and cluster devices or systems, the relationship between the plasmonic properties of multiple clusters and molecular interactions and the properties of the original single cluster or molecule…
The real-time-propagation formulation of time-dependent density-functional theory (RT-TDDFT) is an efficient method for modeling the optical response of molecules and nanoparticles. Compared to the widely adopted linear-response TDDFT…
We present simulations of magnetized astrophysical shocks taking into account the interplay between the thermal plasma of the shock and supra-thermal particles. Such interaction is depicted by combining a grid-based magneto-hydrodynamics…
A new method ( PI-DFT ) which combines path integrals and density functional theory is proposed as a pathway to many fields of physics. Within path integral theory it is possible to construct particle densities without explicitly…
Particle probability hypothesis density filtering has become a promising means for multi-target tracking due to its capability of handling an unknown and time-varying number of targets in non-linear non-Gaussian system. However, its…
Predicting and characterizing phase transitions is crucial for understanding generic physical phenomena such as crystallization, protein folding and others. However, directly observing phase transitions is not always easy, and often one has…
We derive a many-site version of the non-Markovian time-convolutionless polaron master equation [S. Jang et al., J. Chem Phys. 129, 101104 (2008)] to describe electronic excitation dynamics in multichromophoric systems. By treating…
Highly nonlinear optical phenomena can provide access to properties of electronic systems which are otherwise difficult to access through conventional linear optical spectroscopies. In particular, high harmonic generation (HHG) in…
Double excitations are crucial to understanding numerous chemical, physical, and biological processes, but accurately predicting them remains a challenge. In this work, we explore the particle-particle random phase approximation (ppRPA) as…
Photoemission orbital tomography (POT) from photoelectron momentum maps (PMMs) has enabled detailed analysis of the shape and energy of molecular orbitals in the adsorbed state. This study proposes a new POT method based on the PhaseLift.…
We analyze the phase diagram of a quantum particle confined to a finite chain, subject to a dissipative environment described by an Ohmic spectral function. Analytical and numerical techniques are employed to explore both the perturbative…
We study the zero-temperature phase diagram of a symmetric electron-hole bilayer system by comparing the ground state energies of two distinct limiting cases, characterized by an electron-hole plasma or an exciton gas, respectively. For the…
We present a computational parameter estimation tool aimed at assisting molecule characterization applying nonlinear least-squares optimization to a specific closed-form solution of a capillary electrophoretic transport problem. Numerical…