Related papers: The particle-hole map: formal derivation and numer…
We introduce the particle-hole map (PHM), a visualization tool to analyze electronic excitations in molecules in the time or frequency domain, to be used in conjunction with time-dependent density-functional theory (TDDFT) or other ab…
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…
Electronic transitions in molecules due to absorption or emission of light is a complex quantum mechanical process. Their study plays an important role in the design of novel materials. A common yet challenging task in the study is to…
A well-known approach to describe the dynamics of an open quantum system is to compute the master equation evolving the reduced density matrix of the system. This approach plays an important role in describing excitation transfer through…
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…
The study of electronic transitions within a molecule connected to the absorption or emission of light is a common task in the process of the design of new materials. The transitions are complex quantum mechanical processes and a detailed…
We present a comparative study of particle-hole and particle-particle channels of random-phase approximation (RPA) for molecular dissociations of different bonding types. We introduced a \textit{direct} particle-particle RPA scheme, in…
Coherent electron transfer from a localized state trapped in a quantum dot into a ballistic conductor, taking place in on-demand electron sources, in general may result in excitation of particle-hole pairs. We consider a simple model for…
We propose an efficient algorithm for the evaluation of the potential and its gradient of gravitational/electrostatic $N$-body systems, which we call particle mesh multipole method (PMMM or PM$^3$). PMMM can be understood both as an…
Electron holes (EH) are localized modes in plasma kinetic theory which appear as vortices in phase space. Earlier research on EH is based on the Schamel distribution function (df). A novel distribution function is proposed here,…
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 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…
To obtain an electron-density map from a macromolecular crystal the phase-problem needs to be solved, which often involves the use of heavy-atom derivative crystals and concomitantly the determination of the heavy atom substructure. This is…
We integrate the all-electron electronic structure code FHI-aims into the general ChemShell package for solid-state embedding (QM/MM) calculations. A major undertaking in this integration is the implementation of pseudopotential…
We use first-principles computational methods to examine hole trapping in organic molecular crystals. We present a computational scheme based on the tuning of the fraction of exact exchange in hybrid density functional theory to eliminate…
FLAME is a software package to perform a wide range of atomistic simulations for exploring the potential energy surfaces (PES) of complex condensed matter systems. The range of methods include molecular dynamics simulations to sample free…
Persistent Homology (PH) allows tracking homology features like loops, holes and their higher-dimensional analogs, along with a single-parameter family of nested spaces. Currently, computing descriptors for complex data characterized by…
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…
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…
Special bases of orthogonal polynomials are defined, that are suited to expansions of density and potential perturbations under strict particle number conservation. Particle-hole expansions of the density response to an arbitrary…