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Large-scale density functional theory (DFT) calculations provide a powerful tool to investigate the atomic and electronic structure of materials with complex structures. This article reviews a large-scale DFT calculation method, the…
Ligand coated nanoparticles are complex objects consisting of a metallic or semiconductor core with organic ligands grafted on their surface. These organic ligands provide stability to a nanoparticle suspension. In solutions, the effective…
Time-dependent density-functional theory (TDDFT) is widely used to describe electronic excitations in complex finite systems with large numbers of atoms, such as biomolecules and nanocrystals. The first part of this paper will give a simple…
Parametric correlations are studied in several classes of covariant density functional theories (CDFTs) using a statistical analysis in a large parameter hyperspace. In the present manuscript, we investigate such correlations for two…
A new formalism for calculation of the partition function of single stranded nucleic acids is presented. Secondary structures and the topology of structure elements are the level of resolution that is used. The folding model deals with…
We propose a multiconfigurational hybrid density-functional theory which rigorously combines a multiconfiguration self-consistent-field calculation with a density-functional approximation based on a linear decomposition of the…
We examine the application of the recently developed dual basis methods of Head-Gordon and co-workers to double hybrid density functional computations. Using the B2-PLYP, B2GP-PLYP, DSD-BLYP and DSD-PBEP86 density functionals, we assess the…
Accurately modeling chemical reactions at the atomistic level requires high-level electronic structure theory due to the presence of unpaired electrons and the need to properly describe bond breaking and making energetics. Commonly used…
We perform Time Dependent Hartree-Fock (TDHF) calculations to investigate the small amplitude dipole response of selected neutron-rich nuclei and Sn isotopes. A detailed comparison with the dipole strength predicted by Random-Phase…
A nuclear density functional can be used to find the binding energy and shell structure of nuclei and the energy gap in superconducting nuclear matter. In this paper, we study the possible application of a nuclear density functional theory…
Multipole moments are the first order responses of the energy to spatial derivatives of the electric field strength. The quality of density functional theory (DFT) prediction of molecular multipole moments thus characterizes errors in…
We provide a two dimensional deformation model to describe how soft squishy circular particles respond to external forces and collisions. This model involves formulating mathematical equations and algorithms for the shape of a deformed…
An improved density-matrix expansion is used to calculate the nuclear energy density functional from chiral two- and three-nucleon interactions. The two-body interaction comprises long-range one- and two-pion exchange contributions and a…
The nuclear cluster radioactivities have been studied theoretically in the framework of a microscopic superasymmetric fission model (MSAFM). The nuclear interaction potentials required for binary cold fission processes are calculated by…
Quantum-chemical subsystem and embedding methods require complex workflows that may involve multiple quantum-chemical program packages. Moreover, such workflows require the exchange of voluminous data that goes beyond simple quantities such…
Nuclear shadowing corrections to the structure functions of deep inelastic scattering of intermediate-mass nuclei are calculated at very low values of Bjorken x and small values of Q^2 (Q^2<5 GeV^2). The two-component approach (generalized…
The accurate determination of the nuclear interaction potential is essential for predicting the fusion cross sections and understanding the reaction mechanism, which plays an important role in the synthesis of superheavy elements. In this…
In this talk we present the results of the investigation on the so called double parton distribution functions (dPDFs), accessible quantities in high energy proton-proton and proton nucleus collisions, in double parton scattering processes…
We calculate nuclear parton distribution functions (PDFs), using the constituent quark model. We find the bounded valon distributions in a nuclear to be related to free valon distributions in a nucleon. By using improved bounded valon…
The framework to compute the cross sections for the production of particles with high mass and/or large transverse momentum in double- (DPS), triple- (TPS), and in general $n$-parton scatterings, from the corresponding single-parton…