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DFT(B3LYP, B3PW91) level calculations in conjunction with three different of basis sets have been used to investigate the variations in the bond lengths, dipole moment and rotational constants, IR frequencies, IR intensities and rotational…
Lead-free Cs$_3$Cu$_2$X$_5$ (X = Cl, Br, I) halides exhibit high photoluminescence quantum yields and excellent ambient stability, yet light-emitting devices based on these materials remain limited by poor optical outcoupling. In this work,…
We report quasiparticle-energy calculations of the electronic bandstructure as measured by valence-band photoemission for selected II-VI compounds and group-III-nitrides. By applying GW as perturbation to the ground state of the fictitious,…
Ab initio determination of model Hamiltonian parameters for strongly correlated materials is a key issue in applying many-particle theoretical tools to real narrow-band materials. We propose a self-contained calculation scheme to construct,…
Nearly all template-based gravitational wave (GW) searches only include the quasi-circular quadrupolar modes of the signals in their templates. Including additional degrees of freedom in the GW templates corresponding to higher-order…
The effective Hamiltonian of strongly correlated electrons on a square lattice is replaced by a renormalised Hamiltonian and the factors that renormalise the kinetic energy of holes and the Heisenberg spin-spin coupling are calculated using…
By performing a stochastic dynamic in a space of Slater determinants, the Full Configuration Interaction Quantum Monte Carlo (FCIQMC) method has been able to obtain energies which are essentially free from systematic error to the basis set…
We review current methods for building PSF-matching kernels for the purposes of image subtraction or coaddition. Such methods use a linear decomposition of the kernel on a series of basis functions. The correct choice of these basis…
The high-frequency Helmholtz equation on the entire space is truncated into a bounded domain using the perfectly matched layer (PML) technique and subsequently, discretized by the higher-order finite element method (FEM) and the continuous…
Traditional Low-Light Image Enhancement (LLIE) methods primarily focus on uniform brightness adjustment, often neglecting instance-level semantic information and the inherent characteristics of different features. To address these…
The quadrupole coupling constant $C_{\text{Q}}$ and the asymmetry parameter $\eta$ of the aluminium nuclei in two polymorphs of the complex aluminium hydride CsAlH4 are determined from both $^{27}$Al MAS NMR spectra and $^{27}$Al NMR…
Physics based emulators offer a fast and reliable replacement for an exact solution of the scattering problem in nuclear physics. Previous work developed a reduced-basis emulator for single-channel elastic scattering using an optical…
A previously proposed non-canonical coupled-perturbed Kohn-Sham density functional theory (KS-DFT)/Hartree-Fock (HF) treatment for spin-orbit coupling is here generalized to infinite periodic systems. The scalar-relativistic periodic…
LDA+DMFT (Local Density Approximation combined with Dynamical Mean-Field Theory) computation scheme has been used to calculate spectral properties of LaFeAsO -- the parent compound of the new high-T_c iron oxypnictides. The average Coulomb…
By adding a GLPT3 (third-order G\"orling-Levy perturbation theory, or KS-MP3) term E3 to the XYG7 form for a double hybrid, we are able to bring down WTMAD2 (weighted total mean absolute deviation) for the very large and chemically diverse…
Though widely used in image classification, convolutional neural networks (CNNs) are prone to noise interruptions, i.e. the CNN output can be drastically changed by small image noise. To improve the noise robustness, we try to integrate…
Although the density functional theory plus Hubbard $U$ correction method (DFT+U) is broadly used to study electronic structure of strongly correlated materials, the extension of this method to electron-phonon $g$ matrices has received…
DFT+X methods, such as DFT+U and DFT+DMFT, are important supplements to standard density functional theory when strong on-site Coulomb interactions are present. However, the involvement of external parameters in the underlying model…
We explore the applicability of the transcorrelated method to the elements in the second row of the periodic table. We use transcorrelated Hamiltonians in conjunction with full configuration interaction quantum Monte Carlo and coupled…
We examine the structure of global conformal multiplets in 2D celestial CFT. For a 4D bulk theory containing massless particles of spin $s=\{0,\frac{1}{2},1,\frac{3}{2},2\}$ we classify and construct all SL(2,$\mathbb{C}$) primary…