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Scattering of sub-GeV dark matter (DM) particles with hydrogen atoms is studied in this paper. The interactions of DM with electrons and nucleons are both included and formulated in a general framework based on nonrelativistic effective…
At sufficiently low nuclear recoil energy, the scattering of dark matter (DM) in crystals gives rise to single phonon and multiphonon excitations. In anisotropic crystals, the scattering rate into phonons modulates over each sidereal day as…
Exposing a molecule to intense light pulses may bring this molecule to a nonstationary quantum state, thus launching correlated dynamics of electronic and nuclear subsystems. Although much had been achieved in the understanding of…
Highly accurate experimental structure factors of silicon are available in the literature, and these provide the ideal test for any \emph{ab initio} method for the construction of the all-electron charge density. In a recent paper [J. R.…
Recent sky surveys have discovered a large number of stellar substructures. It is highly likely that there are dark matter (DM) counterparts to these stellar substructures. We examine the implications of DM substructures for electron recoil…
One of the next frontiers in dark-matter direct-detection experiments is to explore the MeV to GeV mass regime. Such light dark matter does not carry enough kinetic energy to produce an observable nuclear recoil, but it can scatter off…
The ab initio theory of electronic excitations in atomically thin [quasi-two-dimensional (Q2D)] crystals presents extra challenges in comparison to both the bulk and purely 2D cases. We argue that the conventionally used energy-loss…
We report extensive all-electron time-dependent density-functional calculations and nonresonant inelastic x-ray scattering measurements of the dynamical structure factor of 3d transition metals. For small wave vectors, a plasmon peak is…
Hyperfine induced $1s2s ^1S_0 \to 1s^2 ^1S_0$ M1 transition probabilities of He-like ions have been calculated from relativistic configuration interaction wavefunctions including the frequency independent Breit interaction and QED effects.…
We present a semiempirical Gaunt factor for widely used Van Regemorter formula [Astrophys. J. 136, 906 (1962)] for the case of allowed transitions in atoms with the LS coupling scheme. Cross sections calculated using this Gaunt factor agree…
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…
Representation learning for the electronic structure problem is a major challenge of machine learning in computational condensed matter and materials physics. Within quantum mechanical first principles approaches, Kohn-Sham density…
We give a quantitative analysis of the electric dipole moments as a probe of high scale physics. We focus on the electric dipole moment of the electron since the limit on it is the most stringent. Further, theoretical computations of it are…
Electron transfer (ET) at molecule-metal or molecule-semiconductor interfaces is a fundamental reaction that underlies all electro-chemical and molecular electronic processes as well as substrate-mediated surface photochemistry. In this…
Interaction with the axion dark matter (DM) field generates an oscillating nuclear electric dipole moment (EDM) with a frequency corresponding to the axion's Compton frequency. Within an atom, an oscillating EDM can drive electric dipole…
Electron injection process at high Mach number collisionless quasi-perpendicular shock waves is investigated by means of one-dimensional electromagnetic particle-in-cell simulations. We find that energetic electrons are generated through…
Full waveform inversion (FWI) can be expressed in a Bayesian framework, where the associated uncertainties are captured by the posterior probability distribution (PPD). In practice, solving Bayesian FWI with sampling-based methods such as…
Purported signatures of collective dynamics in small systems like proton-proton (pp) or proton-nucleus (p-A) collisions still lack unambiguous understanding. Despite the qualitative and/or quantitative agreement of the data to hydrodynamic…
By sidestepping the intractable calculations of many-body wavefunctions, density functional theory (DFT) has revolutionized the prediction of ground states of materials. However, predicting nonlinear responses--critical for next-generation…
This paper studies the performance of time-dependent density-functional theory (TDDFT) for calculating the dielectric function of semiconductors and insulators at finite momentum transfer, comparing against the standard Bethe-Salpeter…