相关论文: A First Principles Theory of Nuclear Magnetic Reso…

First principles based phase diagram calculations were performed for the octahedral-interstitial solid solution system \alpha ZrOX (\alpha Zr[ ]_(1-X)OX; [ ]=Vacancy; 0 \leq X \leq 1/2). The cluster expansion method was used to do a ground…

A time dependent variational principle is used to dequantize a second order quadrupole boson Hamiltonian. The classical equations for the generalized coordinate and the constraint for angular momentum are quantized and then analytically…

A method used previously to calculate the masses of the vector mesons is extended to the calculation of the nucleon resonances. The method is based on the choice of integration kernels which eliminate the unknown parts of the spectrum. We…

Nuclear magnetic resonance (NMR) schemes can be applied to micron-, and nanometer-sized samples by the aid of quantum sensors such as nitrogen-vacancy (NV) color centers in diamond. These minute devices allow for magnetometry of nuclear…

In this paper, a nice theoretical scheme is presented to investigate resonant and bound states in weakly bound nuclear systems by the use of isospectral potentials together with hyperspherical harmonics expansion. In this scheme, a new…

The electronic band structures and optical properties of cubic, tetragonal, and monoclinic phases of HfO2 are calculated using the first-principles linear augmented plane-wave method, within the density functional theory and generalized…

Transition helicity amplitudes $\gamma_{v}NN^*$ (electrocouplings) were determined for prominent excited proton states with masses below 1.8 GeV in independent analyses of major meson electroproduction channels: $\pi^{+}n$, $\pi^0p$ and…

Infinite nuclear matter is studied by resuming the series of ladder diagrams based on the results developed by us in Ann. Phys. 437, 168741 (2022). The master formula for the energy density is explicitly solved for the case of contact…

We apply our method of complex scaling, valid for a general class of potentials, in a search for nucleon-nucleon S-matrix poles up to 2 GeV laboratory kinetic energy. We find that the realistic potentials JISP16, constructed from inverse…

In the first part of this paper, we review the assumption of the L-S coupling scheme, with which we derive the electronic states arising from a given atomic configuration. Then, with the aid of the spectral data of Group 15 elements, it…

We develop a first-principles framework for evaluating the fundamental length scales of superconductivity, namely the coherence length $\xi_0$ and the magnetic penetration depth $\lambda_\mathrm{L}$, within superconducting density…

We report the inclusion of electron-electron correlation in the calculation of transport properties within an ab initio scheme. A key step is the reformulation of Landauer's approach in terms of an effective transmittance for the…

The RPA long range correlations are known to play a significant role in understanding the depletion of single particle-hole states observed in (e, e') and (e, e'p) measurements. Here the Random Phase Approximation (RPA) theory, implemented…

The J-matrix method of scattering was developed to handle regular short-range potentials with applications in atomic, nuclear and molecular physics. Its accuracy, stability, and convergence properties compare favorably with other successful…

Density-functional perturbation theory (DFPT) is nowadays the method of choice for the accurate computation of linear and non-linear response properties of materials from first principles. A notable advantage of DFPT over alternative…

The ground-state entanglement of a single particle of the N-harmonium system (i.e., a completely-integrable model of $N$ particles where both the confinement and the two-particle interaction are harmonic) is shown to be analytically…

First-principles density functional theory (DFT) oxygen chemical shift tensors were calculated for A(B,B$^{\prime}$)O$_3$ perovskite alloys Pb(Zr$_{1/2}$Ti$_{1/2}$)O$_3$ (PZT) and Pb(Mg$_{1/3}$Nb$_{2/3}$)O$_3$ (PMN). Quantum chemistry…

We present results obtained in the calculation of nuclear ground state properties in relativistic Hartree approximation using a Lagrangian whose QCD-scaled coupling constants are all natural (dimensionless and of order 1). Our model…

We propose an approach for exploring magnetic structures by using Liechtenstein's method for exchange couplings from the results of first-principles calculations. Our method enables efficient and accurate exploration of stable magnetic…

The neutron and proton scattering with either deuteron or stable alpha particle can be modeled as a two particle system. In this paper, using Morse function as reference potential, inverse potentials have been computationally constructed…