Related papers: The particle-hole map: formal derivation and numer…
Full dimensional potential energy surfaces (PESs) based on machine learning (ML) techniques provide means for accurate and efficient molecular simulations in the gas- and condensed-phase for various experimental observables ranging from…
The term "particle-hole symmetry" is beset with conflicting meanings in contemporary physics. Conceived and written from a condensed-matter standpoint, the present paper aims to clarify and sharpen the terminology. In that vein, we propose…
The set of particle-hole ring diagrams for a many-fermion system in two dimensions is studied. The complex-valued polarization function is derived in detail and shown to be expressible in terms of square-root functions. For a…
We introduce a practical approach to extract the symplectic transfer maps for arbitrary magnetic beam-line elements. Beam motion in particle accelerators depends on linear and nonlinear magnetic fields of the beam-line elements. These…
The particle-hole (PH) symmetry of {\em electrons} is an exact symmetry of the electronic Hamiltonian confined to a specific Landau level, and its interplay with the formation of composite fermions has attracted much attention of late. This…
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…
Electron-hole excitation theory is used to unveil the role of nuclear quantum effects on the X-ray absorption spectral signatures of water, whose structure is computed via path-integral molecular dynamics with the MB-pol intermolecular…
Scalable and efficient numerical simulations continue to gain importance, as computation is firmly established as the third pillar of discovery, alongside theory and experiment. Meanwhile, the performance of computing hardware grows through…
Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…
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…
Computational studies of electrochemical interfaces based on density-functional theory (DFT) play an increasingly important role in present research on electrochemical processes for energy conversion and storage. The homogeneous background…
$\gamma$-ray pulsar halos, most likely formed by inverse Compton scattering of electrons and positrons propagating in the pulsar-surrounding interstellar medium with background photons, serve as an ideal probe for Galactic cosmic-ray…
A many-particle Hamiltonian is proposed in order to explain the fractional quantum Hall effect (FQHE) for fractional filling factors $\nu < 1$. The solutions of the corresponding Hartree-Fock equations make it possible to discuss the FQHE…
Dispersion relations and amplitudes of collective pionic modes are derived in a pi + nucleon-hole + delta-hole model for use in transport descriptions by means of a local density approximation. It is discussed how pionic modes can be…
An operator formalism is developed for a description of charged electron-hole complexes in magnetic fields. A novel unitary transformation of the Hamiltonian that allows one to partially separate the center-of-mass and internal motions is…
We suggest universal expressions for the rates of charge transition between molecules in organic disordered semiconductors, which differ between electrons and holes. The donor and acceptor molecules (monomers) are represented in terms of…
To further develop accurate and large-scale simulations of electrochemical interfaces, we propose a unified explicit electric potential framework to simultaneously predict atomic forces and electron density distributions. The framework…
The chemical dynamics scene is the most important application of computer simulation. We show that electrons jump between potential holes of different depths (new molecular orbits, hybrid atomic orbits with different energies) under the…
This paper represents one contribution to a larger Roadmap article reviewing the current status of the FHI-aims code. In this contribution, the implementation of density-functional perturbation theory in a numerical atom-centered framework…
The goal of this contribution is to introduce the Hamiltonian formalism of theoretical mechanics for analysing motion in generic linear and non-linear dynamical systems, including particle accelerators. This framework allows the derivation…