Related papers: Nuclear structure study using a hybrid approach of…
We present a systematic Density Functional Theory (DFT) study of geometries and energies of the nucleic acid DNA bases (guanine, adenine, cytosine and thymine) and 30 different DNA base-pairs. We use a recently developed linear-scaling DFT…
A systematic numerical investigation of a recently developed nuclear structure approach is presented which diagonalizes the Hamiltonian in the space of the symmetry-projected Hartree-Fock-Bogoliubov (HFB) vacuum and symmetry-projected…
Density functional theory (DFT) is widely used to predict chemical properties, but its accuracy is limited by functional approximations and their approximate self-consistent densities. Density-corrected DFT (DC-DFT) is the study of the…
Classical Density Functional Theory (DFT) is a statistical-mechanical framework to analyze fluids, which accounts for nanoscale fluid inhomogeneities and non-local intermolecular interactions. DFT can be applied to a wide range of…
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…
Linear scaling density functional theory approaches to electronic structure are often based on the tendency of electrons to localize even in large atomic and molecular systems. However, in many cases of actual interest, for example in…
Quantum-chemical processes in liquid environments impact broad areas of science, from molecular biology to geology to electrochemistry. While density-functional theory (DFT) has enabled efficient quantum-mechanical calculations which…
Superfluidity is a generic feature of various quantum systems at low temperatures and it is in particular important for the description of dynamics of low energy nuclear reactions. The time-dependent density functional theory (TDDFT) is, to…
The momentum and density dependence of mean fields in symmetric and asymmetric nuclear matter are analysed using the simple density dependent finite range effective interaction containing a single Gaussian term alongwith the zero-range…
We reexamine the nuclear structure properties of waiting point nuclei around A70 using the interacting boson model 1 (IBM 1) and the relativistic mean field (RMF) model. Effective density dependent meson exchange functional (DD ME2) and…
Electronic structure calculation of atoms and molecules, in the past few decades has largely been dominated by density functional methods. This is primarily due to the fact that this can account for electron correlation effects in a…
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…
The current investigation aims to study the ground-state properties of one of the most interesting isotopic chains in the periodic table, 94-168Sn, from the proton drip line to the neutron drip line by using the covariant density functional…
The density functional renormalization group (density-fRG) is proposed to investigate the density fluctuations within the functional renormalization group approach, which allows us to quantify the medium effect and study physics of high…
A new alternative approach to calculate the ratio of the surface to volume components of the nuclear symmetry energy is proposed in the framework of the coherent density fluctuation model (CDFM). A new expression (scheme II) for the ratio…
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…
The modern theory of the atomic nucleus results from the merging of the liquid drop (Niels Bohr and Fritz Kalckar) and of the shell model (Marie Goeppert Meyer and Axel Jensen), which contributed the concepts of collective excitations and…
We present a numerical modeling workflow based on machine learning (ML) which reproduces the the total energies produced by Kohn-Sham density functional theory (DFT) at finite electronic temperature to within chemical accuracy at negligible…
The relativistic mean field approach, within a theoretical framework known as the chiral confining model incorporating chiral symmetry breaking and quark confinement effects, is applied for the first time to finite nuclei. Model parameters…
Theoretical material investigation based on density functional theory (DFT) has been a breakthrough in the last century. Nevertheless, the optical properties calculated by DFT generally show poor agreement with experimental results…