相关论文: Generalized Relativistic Effective Core Potential …
A method is developed for generating pseudopotentials for use in correlated-electron calculations. The paradigms of shape and energy consistency are combined and defined in terms of correlated-electron wave-functions. The resulting energy…
Electronic structure calculations are mostly carried out with Coulomb potential singularity adapted basis sets like STO or contracted GTO. With other basis or for heavy elements the pseudopotentials may appear as a practical alternative.…
The generalized pseudopotential theory (GPT) is a powerful method for deriving real-space transferable interatomic potentials. Using a coarse-grained electronic structure, one can explicitly calculate the pair ion-ion and multi-ion…
A general shell model formalism for the nonmesonic weak decay of the hypernuclei has been developed. It involves a partial wave expansion of the emitted nucleon waves, preserves naturally the antisymmetrization between the escaping…
Core-level spectra of 1s electrons of elements heavier than Ne show significant relativistic effects. We combine advances in orbital optimized DFT (OO-DFT) with the spin-free exact two-component (X2C) model for scalar relativistic effects,…
A revised program for generating the spin-angular coefficients in relativistic atomic structure calculations is presented. When compared with our previous version [G.Gaigalas, S.Fritzsche and I.P.Grant, CPC 139 (2001) 263], the new version…
The Slater-type orbital basis with non-integer principal quantum numbers is a physically and mathematically motivated choice for molecular electronic structure calculations in both non-relativistic and relativistic theory. The…
We develop the foundations of an effective-one-body (EOB) model for eccentric binary coalescences that includes the conservative dynamics, radiation reaction, and gravitational waveform modes from the inspiral and the merger-ringdown…
We summarize recent results and ongoing activities in mathematical algorithms and computer science methods related to proton computed tomography (pCT) and intensity-modulated particle therapy (IMPT) treatment planning. Proton therapy…
For exchange-correlation functionals that depend explicitly on the Kohn-Sham orbitals, the potential $V_{\mathrm{xc}\sigma}(\re)$ must be obtained as the solution of the optimized effective potential (OEP) integral equation. This is very…
We present a specific prescription for the calculation of cosmological power spectra, exploited here at two-loop order in perturbation theory (PT), based on the multi-point propagator expansion. In this approach power spectra are…
The generator coordinate method (GCM) is an important tool of choice for modeling large-amplitude collective motion in atomic nuclei. The computational complexity of the GCM increases rapidly with the number of collective coordinates. It…
The integer factorization problem (IFP) underpins the security of RSA, yet becomes efficiently solvable on a quantum computer through Shor's algorithm. Regev's recent high-dimensional variant reduces the circuit size through lattice-based…
A new scheme for constructing approximate effective electron potentials within density-functional theory is proposed. The scheme consists of calculating the effective potential for a series of reference systems, and then using these…
Many inverse problems in nuclear fusion and high-energy astrophysics research, such as the optimization of tokamak reactor geometries or the inference of black hole parameters from interferometric images, necessitate high-dimensional…
The extended kernel ridge regression (EKRR) method with odd-even effects was adopted to improve the description of the nuclear charge radius using five commonly used nuclear models. These are: (i) the isospin dependent $A^{1/3}$ formula,…
A method for computing singular or nearly singular integrals on closed surfaces was presented by J. T. Beale, W. Ying, and J. R. Wilson [Comm. Comput. Phys. 20 (2016), 733--753, arXiv:1508.00265] and applied to single and double layer…
Over the past few decades, kernel-based approximation methods had achieved astonishing success in solving different problems in the field of science and engineering. However, when employing the direct or standard method of performing…
The random phase approximation (RPA) systematically overestimates the magnitude of the correlation energy and generally underestimates cohesive energies. This originates in part from the complete lack of exchange terms, which would…
Relativistic Continuum Random Phase Approximation (CRPA) is used to investigate collective excitation phenomena in several spherical nuclei along the periodic table. We start from relativistic mean field calculations based on a covariant…