Related papers: HFBTHO-AD: Differentiation of a nuclear energy den…
Recent associations of high-energy neutrinos with active galactic nuclei (AGN) have revived the interest in leptohadronic models of radiation from astrophysical sources. The rapid increase in the amount of acquired multi-messenger data will…
High-order uncertain differential equation (HUDE) was introduced in literature. But the present method to solve a HUDE is incorrect. In this paper, we will rigorously prove some comparion theorems of high-order differential equations, and…
Nuclear density functional theory (DFT) is the only microscopic, global approach to the structure of atomic nuclei. It is used in numerous applications, from determining the limits of stability to gaining a deep understanding of the…
Background: In recent years properties of light rare isotopes have been measured with high accuracy. At the same time, the theoretical description of light nuclei has made enormous progress, and properties of, e.g., the Helium isotopes can…
Reliable calculations of the structure of heavy elements are crucial to address fundamental science questions such as the origin of the elements in the universe. Applications relevant for energy production, medicine, or national security…
While ab initio many-body techniques have been able to successfully describe the properties of light and intermediate mass nuclei based on chiral effective field theory interactions, neutron-rich nuclei still remain out of reach for these…
The Hohenberg-Kohn (HK) theorem -- the bedrock of density functional theory (DFT) -- establishes a universal map from the external potential to the energy. It also relates the electron density and atomic forces to the variation of the…
Nuclear density functional theory is the prevalent theoretical framework for accurately describing nuclear properties at the scale of the entire chart of nuclides. Given an energy functional and a many-body scheme (e.g., single- or…
Density functional theory (DFT) is applied to atomic spectra under perturbations of superfluid liquid helium. The atomic DFT of helium is used to obtain the distribution of helium atoms around the impurity atom, and the electronic DFT is…
We present a fully numerical framework for the optimization of molecule-specific quantum chemical basis functions within the quantics tensor train format using a finite-difference scheme. The optimization is driven by solving the…
In the field of quantum computing, combinatorial optimization problems are typically addressed using QUBO (Quadratic Unconstrained Binary Optimization) solvers. However, these solvers are often insufficient for tackling higher-order…
We present an efficient, linear-scaling implementation for building the (screened) Hartree-Fock exchange (HFX) matrix for periodic systems within the framework of numerical atomic orbital (NAO) basis functions. Our implementation is based…
High-entropy alloys (HEAs) exhibit exceptional catalytic performance due to their complex surface structures. However, the vast number of active binding sites in HEAs, as opposed to conventional alloys, presents a significant computational…
Differentiable programming allows for derivatives of functions implemented via computer code to be calculated automatically. These derivatives are calculated using automatic differentiation (AD). This thesis explores two applications of…
A new algorithm is presented to find exact traveling wave solutions of differential-difference equations in terms of tanh functions. For systems with parameters, the algorithm determines the conditions on the parameters so that the…
The average energy curvature as a function of the particle number is a molecule-specific quantity, which measures the deviation of a given functional from the exact conditions of density functional theory (DFT). Related to the lack of…
RooFit is a toolkit for statistical modeling and fitting used by most experiments in particle physics. Just as data sets from next-generation experiments grow, processing requirements for physics analysis become more computationally…
We describe a new version of the EV8 code that solves the nuclear Skyrme-Hartree-Fock+BCS problem using a 3-dimensional cartesian mesh. Several new features have been implemented with respect to the earlier version published in 2005. In…
The Sky3D code has been widely used to describe nuclear ground states, collective vibrational excitations, and heavy-ion collisions. The approach is based on Skyrme forces or related energy density functionals. The static and dynamic…
Relativistic energy density functionals (REDF) provide a complete and accurate, global description of nuclear structure phenomena. A modern semi-empirical functional, adjusted to the nuclear matter equation of state and to empirical masses…