Related papers: The particle-hole map: a computational tool to vis…
The electronic excitation of molecules triggers diverse phenomena such as luminescence and photovoltaic effects, which are the bases of various energy-converting devices. Understanding and control of the excitations at the single-molecule…
The particle-hole excitation spectrum for doped graphene is calculated from the dynamical polarizability. We study the zero and finite magnetic field cases and compare them to the standard two-dimensional electron gas. The effects of…
We extend the localized operator partitioning method (LOPM) [J. Nagesh, A.F. Izmaylov, and P. Brumer, J. Chem. Phys. 142, 084114 (2015)] to the time-dependent density functional theory (TD-DFT) framework to partition molecular electronic…
Within density-functional theory, perturbation theory~(PT) is the state-of-the-art formalism for assessing the response to homogeneous electric fields and the associated material properties, e.g., polarizabilities, dielectric constants, and…
We investigate exciton bound-state formation and crystallization effects in two-dimensional electron-hole bilayers. Performing unbiased path integral Monte Carlo simulations all quantum and Coulomb correlation effects are treated on first…
We investigate structures of 2D quantum electron-hole (e-h) plasmas by the direct path integral Monte Carlo method (PIMC) in a wide range of temperature, density and hole-to-electron mass ratio. Our simulation includes a region of…
To use a 3D numerical MHD experiment representing magnetic flux emerging into an open field region as a background field for tracing charged particles. The interaction between the two flux systems generates a localised current sheet where…
The particle-particle random phase approximation (ppRPA) within the hole-hole channel was recently proposed as an efficient tool for computing excitation energies of point defects in solids [J. Phys. Chem. Lett. 2024, 15, 2757-2764]. In…
We show that the dynamics of the surface plasmon in metallic nanoparticles damped by its interaction with particle-hole excitations can be modelled by a single degree of freedom coupled to an environment. In this approach, the fast decrease…
In this work we investigate methods to improve the efficiency and scalability of quantum algorithms for quantum chemistry applications. We propose a transformation of the electronic structure Hamiltonian in the second quantization framework…
Condensed-phase spectral line shapes encode the strength and timescale of interactions between molecules and their environments, yet these ideas are often difficult to introduce at the undergraduate level due to their reliance on formal…
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…
State-of-the-art methods for calculating neutral excitation energies are typically demanding and limited to single electron-hole pairs and their composite plasmons. Here we introduce excitonic density-functional theory (XDFT) a…
Excitonic models of light-harvesting complexes, where the vibrational degrees of freedom are treated as a bath, are commonly used to describe the motion of the electronic excitation through a molecule. Recent experiments point toward the…
The problem of calculating the electron-positively charged particle correlation energy poses a challenge in the field of quantum chemistry beyond the adiabatic approximation. In this study, a toy model called Exotic Harmonium is developed…
Electron energy loss spectroscopy is consolidating as a powerful tool to explore electronic (as well as vibrational) excitations of matter, including molecules. Performed in a scanning transmission electron microscope, this technique is…
In a quantum-mechanical system, particle-hole duality implies that instead of studying particles, we can get equivalent information by studying the missing particles, the so-called holes. Using this duality picture for rotating fermion…
We have developed and implemented a new quantum molecular dynamics approximation that allows fast and accurate simulations of dense plasmas from cold to hot conditions. The method is based on a carefully designed orbital-free implementation…
This paper presents SPLASH, a publicly available interactive visualisation tool for Smoothed Particle Hydrodynamics (SPH) simulations. Visualisation of SPH data is more complicated than for grid-based codes because the data is defined on a…
We propose an approximate mapping of a molecular Hamiltonian to a Hamiltonian of qubits, which allows for high accuracy quantum chemistry calculations of vertical excitation energies of some molecules. The mapping is based on separating of…