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Due to their diverse nature, the faithful description of excited states within electronic structure theory methods remains one of the grand challenges of modern theoretical chemistry. Quantum Monte Carlo (QMC) methods have been applied very…
We have performed ab initio calculations of the frequency shift induced by a static electric field on the cesium clock hyperfine transition. The calculations are used to find the frequency shifts due to blackbody radiation. Our result…
We study the electronic structure of a strongly correlated d-wave superconducting state. Combining a renormalized mean field theory with direct calculation of matrix elements, we obtain explicit analytical results for the nodal Fermi…
This contribution outlines the implementation of the matrix element method (MEM) in the search for $\text{t}\bar{\text{t}}$H, H $\rightarrow \text{b}\bar{\text{b}}$ events. In particular, the evaluation of the transfer functions, which…
We calibrate the distorted wave Born approximation (DWBA) for electron impact excitation processes empirically. Differential cross sections (DCS) for the excitation of the $2p^53s$, $2p^53p$,$2p^54s$, and $2p^54p$ configurations of Ne and…
Strongly coupled hidden sector theories predict collider production of invisible, composite dark matter candidates mixed with standard model hadrons in the form of semivisible jets. Classical mass reconstruction techniques may not be…
We used our previously implemented GW approximation (GWA) based on the all-electron full-potential projector augmented wave (PAW) method to study the optical properties of small, medium and large-band-gap semiconductors: Si, GaAs, AlAs,…
The semi-inclusive deep inelastic scattering of electrons off the deuteron ($^2H \equiv D$) and $^3He$ with detection of slow protons and deuterons, respectively, i.e. the processes $D(e,e'p)X$ and $^3He(e,e'D)X$, are calculated within the…
Purpose: Although recent deep energy-based generative models (EBMs) have shown encouraging results in many image generation tasks, how to take advantage of the self-adversarial cogitation in deep EBMs to boost the performance of Magnetic…
A semi-empirical formula for the electroweak response functions in the two-nucleon emission channel is proposed. The method consists in expanding each one of the vector-vector, axial-axial and vector-axial responses as sums of six…
Direct detection experiments are looking for nuclear recoils from scattering of sub-GeV dark matter (DM) in crystals, and have thresholds as low as ~ 10 eV or DM masses of ~ 100 MeV. Future experiments are aiming for even lower thresholds.…
We have considered a mechanism for inducing a time-reversal violating electric dipole moment (EDM) in atoms through the interaction of a nuclear EDM (d_N) with the hyperfine interaction, the "magnetic moment effect". We have derived the…
The Tamm-Dancoff Approximation (TDA) offers a computationally efficient alternative to full linear-response Time-Dependent Density Functional Theory (TDDFT) for calculating electronic excited states, particularly in large molecular systems.…
We assess the performance of Tao-Mo semilocal exchange correlation (TM) functional [J. Tao and Y. Mo, Phys. Rev. Lett. 117, 073001 (2016)] using projector-augmented-wave method with the plane wave basis set in Vienna ab initio simulation…
Multi-configurational wave functions are known to describe electronic structure across a Born-Oppenheimer surface qualitatively correct. However, for quantitative reaction energies, dynamical correlation originating from the many…
The presence of defects strongly influences semiconductor behavior. However, predicting the electronic properties of defective materials at finite temperatures remains computationally expensive even with density functional theory due to the…
Multi-energy computed tomography (ME-CT) is an x-ray transmission imaging technique that uses the energy dependence of x-ray photon attenuation to determine the elemental composition of an object of interest. Mathematically, forward ME-CT…
The semi-empirical pseudopotential method (SEPM) has been widely applied to provide computational insights into the electronic structure, photophysics, and charge carrier dynamics of nanoscale materials. We present "DeepPseudopot", a…
The transition form factors describing the semileptonic decays of heavy pseudoscalar mesons are investigated within a relativistic constituent quark model formulated on the light-front. For the first time, the form factors are calculated in…
It is shown that the standard expression for the diffusive flux in a semiconductor can be transformed to the flux from the Einstein-Smoluchowski equation after making use of the "Einstein identities". Later, it is possible to use a…