Related papers: Number density interpretation of dihadron fragment…
We show that the energetics and lifetimes of resonances of finite systems under an external electric field can be captured by Kohn--Sham density functional theory (DFT) within the formalism of uniform complex scaling. Properties of…
Deep-learning density functional theory (DFT) shows great promise to significantly accelerate material discovery and potentially revolutionize materials research. However, current research in this field primarily relies on data-driven…
The fission process is a fascinating phenomenon in which the atomic nucleus, a compact self-bound mesoscopic system, undergoes a spontaneous or induced quantum transition into two or more fragments. A predictive, accurate and precise…
This chapter starts with a summary of the atomistic processes that occur during epitaxy. We then introduce density functional theory (DFT) and describe its implementation into state-of-the-art computations of complex processes in condensed…
The inverse problem of Kohn-Sham density functional theory (DFT) is often solved in an effort to benchmark and design approximate exchange-correlation potentials. The forward and inverse problems of DFT rely on the same equations but the…
The one-dimensional (1D) fractional Fourier transform (FRFT) generalizes the Fourier transform, offering significant advantages in the time-frequency analysis of non-stationary signals. While various 2D extensions exist, such as the 2D…
We showcase the advantages of orbital-free density-potential functional theory (DPFT), a more flexible variant of Hohenberg-Kohn density functional theory. DPFT resolves the usual trouble with the gradient-expanded kinetic energy functional…
The Skyrme nuclear energy density functional theory (DFT) is used to model neutron-induced fission in actinides. This paper focuses on the numerical implementation of the theory. In particular, it reports recent advances in DFT code…
This paper is concerned with the study of the fractional finite sums theory. We present the classes of functions for which it is possible to characterize the constant related to the derivative of fractional sums (denominated by essence of a…
We outline an extension of the classical Langevin equation to a quantum formulation of the treatment of dissipation and fluctuations of all collective degrees of freedom with unitary evolution of a many-fermion system within an extension of…
Practical density functional theory (DFT) owes its success to the groundbreaking work of Kohn and Sham that introduced the exact calculation of the non-interacting kinetic energy of the electrons using an auxiliary mean-field system.…
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…
Classical dynamical density functional theory (DDFT) is one of the cornerstones of modern statistical mechanics. It is an extension of the highly successful method of classical density functional theory (DFT) to nonequilibrium systems.…
The derivation of the state of the art tensorial versions of Fundamental Measure Theory (a form of classical Density Functional Theory for hard spheres) are re-examined in the light of the recently introduced concept of global stability of…
We report on the first extraction of interference fragmentation functions from the semi-inclusive production of two hadron pairs in back-to-back jets in e+e- annihilation. A nonzero asymmetry in the correlation of azimuthal orientations of…
Recently, a new definition for quantum $f$-divergences was introduced based on an integral representation. These divergences have shown remarkable properties, for example when investigating contraction coefficients under noisy channels. At…
Real-Time Time-Dependent Density Functional Theory (TDDFT) has become an attractive tool to model quantum dynamics on a first-principles Density Functional Theory level. In recent years, several developments and applications in this field…
The main aim of this paper is to present new sets of non-perturbative fragmentation functions (FFs) for $D^0$ and $D^+$ mesons at next-to-leading (NLO) and, for the first time, at next-to-next-to-leading order (NNLO) in the…
Density-functional theory (DFT) has revolutionized computer simulations in chemistry and material science. A faithful implementation of the theory requires self-consistent calculations. However, this effort involves repeatedly diagonalizing…
Ordinary fracture functions, describing hadrons production in the deep inelastic scattering target fragmentation region, are generalized to account for the production of hadrons in arbitrary number, thus offering a renewed framework for…