Related papers: Parameterized Attenuated Exchange for Generalized …
Our recent formulation of the analytic and variational Slater-Roothaan (SR) method, which uses Gaussian basis sets to variationally express the molecular orbitals, electron density and the one body effective potential of density functional…
Many-body electron-hole interactions are essential for understanding non-linear optical processes and ultrafast spectroscopy of materials. Recent first principles approaches based on nonequilibrium Green's function formalisms, such as the…
Finding a low dimensional parametric representation of measured BRDF remains challenging. Currently available solutions are either not interpretable, or rely on limited analytical solutions, or require expensive test subject based…
We develop a novel approach to fusion reactions for syntheses of superheavy elements, which combines the time-dependent Hartree-Fock (TDHF) method with a dynamical diffusion model based on the Langevin equation. In this approach, the…
We identify the average dose-response function (ADRF) for a continuously valued error-contaminated treatment by a weighted conditional expectation. We then estimate the weights nonparametrically by maximising a local generalised empirical…
The Hartree-Fock exchange potential is fundamental for capturing quantum mechanical exchange effects but faces critical challenges in large-scale applications due to its nonlocal and computationally intensive nature. This study introduces a…
Spectroscopic properties of molecules holds great importance for the description of the molecular response under the effect of an UV/Vis electromagnetic radiation. Computationally expensive ab initio (e.g. MultiConfigurational SCF, Coupled…
We calculate groundstate total energies and single-particle excitation energies of seven pi conjugated molecules described with the semi-empirical Pariser-Parr-Pople (PPP) model using self-consistent many-body perturbation theory at the GW…
The Heyd-Scuseria-Ernzerhof (HSE) density functionals are popular for their ability to improve the accuracy of standard semilocal functionals such as Perdew-Burke-Ernzerhof (PBE), particularly for semiconductor band gaps. They also have a…
A recent paper [J. Chem. Phys. 132, 134705 (2010)] illustrated the potential of the van der Waals density functional (vdW-DF) method [Phys. Rev. Lett. 92, 246401 (2004)] for efficient first-principle accounts of structure and cohesion in…
We propose a new robust distributed linearly constrained beamformer which utilizes a set of linear equality constraints to reduce the cross power spectral density matrix to a block-diagonal form. The proposed beamformer has a convenient…
Multideterminant calculations have been performed on model systems to emphasize the role of many-body effects in the general description of charge quantization experiments. We show numerically and derive analytically that a closed-shell…
We study fusion reactions of the $^{64}$Ni+$^{64}$Ni system using the density-constrained time-dependent Hartree-Fock (TDHF) formalism. In this formalism the fusion barriers are directly obtained from TDHF dynamics. In addition, we…
Systematic investigations of the electric dipole (E1) modes of excitation are performed using the canonical-basis time-dependent Hartree-Fock-Bogoliubov (Cb-TDHFB) theory. The Cb-TDHFB is able to describe dynamical pairing correlations in…
Results of the self-consistent calculation of electronic structure of endohedral fullerene Ar@C$_{60}$ within the Hartree-Fock and the local density approximations are presented. Hartree-Fock approximation is used for the self-consistent…
This paper introduces a new model for highly accurate distribution voltage solutions, coined as a parameterized linear power flow model. The proffered model is grounded on a physical model of linear power flow equations, and uses…
Time series data analytics has been a problem of substantial interests for decades, and Dynamic Time Warping (DTW) has been the most widely adopted technique to measure dissimilarity between time series. A number of global-alignment kernels…
The alternative separation of exchange and correlation energies proposed by Toulouse et al. [Theor. Chem. Acc. 114, 305 (2005)] is explored in the context of multi-configuration range-separated density-functional theory. The new…
With the time dependent Hartree-Fock (TDHF) theory, capture thresholds $E_{\rm cap}$ for 144 fusion systems with nearly spherical nuclei are systematically studied for the first time. We find that for the reactions between doubly-magic…
In principle, many-electron correlation energy can be precisely computed from a reduced Wigner distribution function ($\mathcal{W}$) thanks to a universal functional transformation ($\mathcal{F}$), whose formal existence is akin to that of…