Related papers: Connecting Relativistic Density Functional Theory …
In recent years, the combination of advanced quantum Monte Carlo (QMC) methods and local interactions derived from chiral effective field theory (EFT) has been shown to provide a versatile and systematic approach to nuclear systems.…
Density functional theory (DFT) stands as a cornerstone method in computational quantum chemistry and materials science due to its remarkable versatility and scalability. Yet, it suffers from limitations in accuracy, particularly when…
In an effective hadronic theory constructed to describe long-range nuclear physics, the dynamics of the vacuum can be expanded in terms with zero or a finite number of derivatives acting on the fields. Thus vacuum dynamics can always be…
The density dependence of the symmetry energy, instrumental in understanding the behaviour of the asymmetric nuclear matter, is investigated within the extended relativistic mean field (ERMF) model which includes the contributions from the…
Kohn-Sham density functional theory (DFT) is the standard method for first-principles calculations in computational chemistry and materials science. More accurate theories such as the random-phase approximation (RPA) are limited in…
Following a previous paper [Y. Shi, Phys. Rev. C 98, 014329(2018)], we present an extension of the density-functional theory to allow for dynamic calculations based on the obtained static Hartree-Fock results. We perform extensive benchmark…
We present a real-space formulation and higher-order finite-difference implementation of periodic Orbital-free Density Functional Theory (OF-DFT). Specifically, utilizing a local reformulation of the electrostatic and kernel terms, we…
The density dependent relativistic hadron field (DDRH) theory is applied to strongly asymmetric nuclear matter and finite nuclei far off stability. A new set of in-medium meson-nucleon vertices is derived from Dirac-Brueckner Hartree-Fock…
Density Functional Theory (DFT) has become the quasi-standard for ab-initio simulations for a wide range of applications. While the intrinsic cubic scaling of DFT was for a long time limiting the accessible system size to some hundred…
This review presents a concise, yet comprehensive discussion on the evolution of theoretical methods employed to determine the ground and excited states of molecules in weak and strong magnetic fields. The weak-field cases have been studied…
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,…
The properties of electrons in matter are of fundamental importance. They give rise to virtually all molecular and material properties and determine the physics at play in objects ranging from semiconductor devices to the interior of giant…
This thesis focuses on a variety of active research topics, such as nuclear matter, neutron stars, and phase transition within the framework of the RMF model. We use the previously successful effective field theory-driven Relativistic Mean…
The exact-exchange relativistic density functional theory (Ex-RDFT) of atomic nuclei has been solved in three-dimensional lattice space for the first time. The exchange energy is treated within the framework of the orbital-dependent…
Modern applications of Covariant Density Functional Theory (CDFT) are discussed. First we show a systematic investigation of fission barriers in actinide nuclei within constraint relativistic mean field theory allowing for triaxial…
The basic concepts of a generalized relativistic density functional approach to the equation of state of dense matter are presented. The model is an extension of relativistic mean-field models with density-dependent couplings. It includes…
Density functional theory (DFT) is a powerful theoretical tool widely used in such diverse fields as computational condensed matter physics, atomic physics, and quantum chemistry. DFT establishes that a system of $N$ interacting electrons…
The design of better exchange-correlation functionals for Density Functional Theory (DFT) is a central challenge of modern electronic structure theory. However, current developments are limited by the mathematical form of the functional,…
The effective field theory (EFT) for triaxially deformed even-even nuclei is generalized to include the vibrational degrees of freedom. The pertinent Hamiltonian is constructed up to next-to-leading order. The leading order part describes…
Standard density functional approximations often give questionable results for odd-electron radical complexes, with the error typically attributed to self-interaction. In density corrected density functional theory (DC-DFT), certain classes…