Related papers: Analysis of divergent dynamics of exactly factoriz…
In this paper, we investigate the motion of a set of charged particles acted upon by a growing electrostatic wave, in the limit when the initial wave amplitude is vanishingly small and when all the particles have the same initial action,…
The dynamical structure factor (DSF) of strongly coupled ions in dense plasmas with partially and strongly degenerate electrons is investigated. The main focus is on the impact of electronic correlations (non-ideality) on the ionic DSF. The…
Recent developments in theoretical modeling and in computational power have allowed us to make significant progress on a goal not achieved yet in nuclear theory: a fully microscopic theory of nuclear fission. The complete microscopic…
The particle-hole interaction problem is longstanding within time-dependent density functional theory (TDDFT) and leads to extreme errors in the prediction of K-edge X-ray absorption spectra (XAS). We derive a linear-response formalism that…
We introduce a method for the estimation of uncertainties in density-functional-theory (DFT) calculations for atomistic systems. The method is based on the construction of an uncertainty-aware functional distribution (UAFD) in a space…
Direct dynamics methods using Gaussian wavepackets have to rely only on local properties, such as gradients and hessians at the center of the wavepacket, so as to be compatible with the usual quantum chemistry methods. Matrix elements of…
The issues of electronic polarizability in molecular dynamics simulations are discussed. We argue that the charges of ionized groups in proteins, and charges of ions in conventional non-polarizable force fields such as CHARMM, AMBER,…
We investigate the dynamics of a charged particle interacting with a multimode quantized electromagnetic field and obtain an analytic solution for the full electron--field system. This framework enables the calculation of position…
Photo-ionization induced ultrafast electron dynamics is considered as a precursor to the slower nuclear dynamics associated with molecular dissociation. Here, using ab initio multielectron wave-packet propagation method, we study the…
We describe the fission dynamics of $^{240}$Pu within an implementation of the Density Functional Theory (DFT) extended to superfluid systems and real-time dynamics. We demonstrate the critical role played by the pairing correlations, which…
The coherence of quantum dot qubits fabricated in semiconductors is often limited by charge noise from defects in gate dielectrics, which are material- and process-dependent. Characterizing these defects is an important step towards…
Using a combination of high-level ab initio electronic structure methods with efficient on-the-fly semiclassical evaluation of nuclear dynamics, we performed a massive scan of small polyatomic molecules searching for a long lasting…
By including a fraction of exact exchange (EXX), hybrid functionals reduce the self-interaction error in semi-local density functional theory (DFT), and thereby furnish a more accurate and reliable description of the electronic structure in…
A theoretical platform is developed for active elastic-wave sensing of (stationary and advancing) fractures along bi-material interfaces in layered composites. Damaged contact surfaces are characterized by a heterogeneous distribution of…
Density functional theory is generalized to incorporate electron-phonon coupling. A Kohn-Sham equation yielding the electronic density $n_U(\mathbf{r})$, a conditional probability density depending parametrically on the phonon normal mode…
Theory of non-equilibrium Green's function (NGF) provides a practical framework for studying quantum many-body systems out of equilibrium. Extending the previous mean field approach developed for nuclear systems in one dimension with NGF,…
Decoherence of a localized electron spin in a solid state material (the ``central spin'' problem) at low temperature is believed to be dominated by interactions with nuclear spins in the lattice. This decoherence is partially suppressed…
Tracing the motion of electrons has enormous relevance to understanding ubiquitous phenomena in ultrafast science, such as the dynamical evolution of the electron density during complex chemical and biological processes. Scattering of…
We present the basic concepts and recent developments in the time-dependent density functional theory (TDDFT) for describing nuclear dynamics at low energy. The symmetry breaking is inherent in nuclear energy density functionals (EDFs),…
Electron dynamics surrounding the X-line in magnetopause-type asymmetric reconnection is investigated using a two-dimensional particle-in-cell simulation. We study electron properties of three characteristic regions in the vicinity of the…