Related papers: A First Principles Theory of Nuclear Magnetic Reso…
First-principles calculations combining density functional theory and many-body perturbation theory can provide microscopic insight into the dynamics of electrons and phonons in materials. We review this theoretical and computational…
Interest in first-principles calculations within the multiferroic community has been rapidly on the rise over the last decade. Initially considered as a powerful support to explain experimentally observed behaviours, the trend has evolved…
First-principles, density-functional based electronic structure calculations are carried out for MgC(Ni_{1-x}Co_{x})_{3} alloys over the concentration range 0\leq x\leq1, using Korringa-Kohn-Rostoker coherent-potential approximation (KKR…
We report on a method by which we can systematically extract spectroscopic information such as isotropic electron-nuclear hyperfine coupling constants from near-zero field magnetoresistance spectra. The method utilizes a least squares…
The theory of nuclear excitations involving nucleon resonances is revisited and significantly extended to asymmetric nuclear matter and higher P- and S-wave $N^*$ resonances. Excited states of are described as superpositions of…
This article reports the study of SnO by using the first-principles pseudopotential plane-wave method within the generalized gradient approximation (GGA). We have calculated the structural, elastic, electronic and optical of SnO under high…
The multirank separable kernels of the neutron-proton interaction for uncoupled $S$ and $P$ partial waves (with the total angular momentum $J$=0,1) are proposed. Two different methods of a relativistic generalization of initially…
We derive from first principles an accurate homogenized description of periodic metamaterials made of magnetodielectric inclusions, highlighting and overcoming relevant limitations of standard homogenization methods. We obtain closed-form…
An asymptotic restoration procedure is applied for analyzing bound--state overlap functions, separation energies and single--nucleon spectroscopic factors by means of a model one--body density matrix emerging from the Jastrow correlation…
We introduce a novel computational approach for the investigation of complex correlated electron materials which makes it possible to evaluate interatomic forces and thereby determine atomic displacements and structural transformations…
We develop a general and unified first-principles theory of piezoelectric and flexoelectric tensor, formulated in such a way that the tensor elements can be computed directly in the context of density-functional calculations, including…
A method is presented to calculate from first principles the higher-order elastic constants of a solid material. The method relies on finite strain deformations, a density functional theory approach to calculate the Cauchy stress tensor,…
Solid state qubits from paramagnetic point defects in solids are promising platforms to realize quantum networks and novel nanoscale sensors. Recent advances in materials engineering make possible to create proximate qubits in solids that…
Comparing with a wide range of covariant energy density functional models based on the finite-range meson-exchange representation, the relativistic mean-field models with the zero-range contact interaction, namely the relativistic…
A generalized formulation of non-relativistic quantum mechanics is developed within multidimensional geometric (NG) frameworks characterized by a power-law dispersion relation \(E \propto |p|^{j}\), where \(j = N - 1\). Starting from the…
Amplification of a single spin state using nuclear magnetic resonance (NMR) techniques in a rotating frame is considered. The main aim is to investigate the efficient of various schemes for quantum detection. Results of numerical simulation…
An algorithm for first-principles electronic structure calculations having a computational cost which scales linearly with the system size is presented. Our method exploits the real-space localization of the density matrix, and in this…
The restoration of particle number within Energy Density Functional theory is analyzed. It is shown that the standard method based on configuration mixing leads to a functional of both the projected and non-projected densities. As an…
I describe the foundation of a Density Functional Theory approach to include pairing correlations, which was applied to a variety of systems ranging from dilute fermions, to neutron stars and finite nuclei. Ground state properties as well…
The Z-vector method in the relativistic coupled-cluster framework is used to calculate magnetic hyperfine structure constant ($A_J$) of alkali metals and singly charged alkaline earth metals in their ground state electronic configuration.…