Related papers: The particle-hole map: formal derivation and numer…
A real-space formalism for density-functional perturbation theory (DFPT) is derived and applied for the computation of harmonic vibrational properties in molecules and solids. The practical implementation using numeric atom-centered…
This tutorial provides a gentle introduction to the particle Metropolis-Hastings (PMH) algorithm for parameter inference in nonlinear state-space models together with a software implementation in the statistical programming language R. We…
A Hamiltonian based approach using spatially localized projection operators is introduced to give precise meaning to the chemically intuitive idea of the electronic energy on a quantum subsystem. This definition facilitates the study of…
In this work, we consider the particle-hole random phase approximation (phRPA), an approximation to the correlation energy in electronic structure, and show that the phRPA energy of the H2 molecule correctly dissociates. That is, as the…
An analytical analysis is presented of the transport and capture of magnetic micro/nano-particles in a magnetophoretic microsystem that consists of an array of integrated soft-magnetic elements embedded beneath a microfluidic channel. The…
The harmonic oscillator propagator is found straightforwardly from the free particle propagator, within the imaginary-time Feynman path integral formalism. The derivation presented here is extremely simple, requiring only elementary…
We present a numerical study of charged particle motion in a time-independent magnetic field in cylindrical geometry. The magnetic field model consists of an unperturbed reversed-shear helical part and a perturbation consisting of a…
The 4He monopole form factor is studied by computing the transition matrix element of the electromagnetic charge operator between the 4He ground-state and the p+3H and n+3He scattering states. The nuclear wave functions are calculated using…
Electrochemical energy storage always involves the capacitive process. The prevailing electrode model used in the molecular simulation of polarizable electrode-electrolyte systems is the Siepmann-Sprik model developed for perfect metal…
A new material characterization technique is emerging for the transmission electron microscope (TEM). Using electron energy-loss spectroscopy, real space mappings of the underlying electronic transitions in the sample, so called orbital…
3-D shape is important to chemistry, but how important? Machine learning works best when the inputs are simple and match the problem well. Chemistry datasets tend to be very small compared to those generally used in machine learning so we…
Recent Scanning Tunneling Microscope (STM) experiments offer a unique insight into the inner workings of the superconducting state of high-Tc superconductors. Deliberately placed inside the material impurities perturb the coherent state and…
We present application examples of a graphical method for the efficient construction of potential matrix elements in quantum physics or quantum chemistry. The simplicity and power of this method are illustrated through several examples. In…
An integral equation-based numerical method for scattering from multi-dielectric cylinders is presented. Electromagnetic fields are represented via layer potentials in terms of surface densities with physical interpretations. The existence…
Strong correlations between electrons and holes can drive the existence of an electron-hole liquid (EHL) state, typically at high carrier densities and low temperatures. The recent emergence of quasi-2D monolayer transition metal…
The one-particle Green function of a many-electron system is traditionally formulated within the self-energy picture. A different formalism was recently proposed, in which the self-energy is replaced by a dynamical exchange-correlation…
Binary collisions in Fermi systems obey two fundamental symmetries corresponding to the space and time inversion and to the interchange of particles and holes. We show that beyond the local and instant approximation of scattering-in and…
Mean-field molecular dynamics based on path integrals is used to approximate canonical quantum observables for particle systems consisting of nuclei and electrons. A computational bottleneck is the sampling from the Gibbs density of the…
We develop a density matrix formalism to describe coupled electron-nuclear dynamics. To this end we introduce an effective Hamiltonian formalism that describes electronic transitions and small (quantum) nuclear fluctuations along a…
The time evolution of the distribution function for a particle-hole excitation in a Fermi system was calculated using the direct numerical solution of a nonlinear diffusion equation in momentum space. A phenomenological expression for…