相关论文: NMR shieldings from density functional perturbatio…

Scalar couplings between covalently bound nuclear spins are a ubiquitous feature in nuclear magnetic resonance (NMR) experiments, imparting valuable information to NMR spectra regarding molecular structure and conformation. Such couplings…

We propose a generalized formula for calculating the dipole polarizability of spherical multilayer nanoshells (MNSs) within the long-wavelength approximation (LWA). Given a MNS with a finite number of concentric layers, radii, and…

Earlier versions proposed Graded Projection Recursion (GPR) as a deterministic packed-recursion framework for model-honest near-quadratic dense matrix multiplication. This revised version withdraws the exact dense matrix multiplication…

We introduce the Nuclear Electronic All-Particle Density Matrix Renormalization Group (NEAP-DMRG) method for solving the time-independent Schr\"odinger equation simultaneously for electrons and other quantum species. In contrast to already…

Using the quark-meson coupling model, we study the longitudinal response function for quasielastic electron scattering from nuclear matter within relativistic RPA. In QMC the coupling constant between the scalar meson and the nucleon is…

A grid-based real-space implementation of the Projector Augmented Wave (PAW) method of P. E. Blochl [Phys. Rev. B 50, 17953 (1994)] for Density Functional Theory (DFT) calculations is presented. The use of uniform 3D real-space grids for…

WIMP-nucleon scattering is analyzed at order $1/M$ in Heavy WIMP Effective Theory. The $1/M$ power corrections, where $M\gg m_W$ is the WIMP mass, distinguish between different underlying UV models with the same universal limit and their…

This paper investigates the influence of the basis set on the GW self-energy correction in the full-potential linearized augmented-plane-wave (LAPW) approach and similar linearized all-electron methods. A systematic improvement is achieved…

The stability of the nonmodulated martensitic phase, the austenitic Fermi surface and the phonon dispersion relations for ferromagnetic Ni$_2$MnGa are studied using density functional theory. Exchange-correlation effects are considered with…

Nuclear Magnetic Resonance (NMR) shielding constants of transition metals in solvated complexes are computed at the relativistic density functional theory (DFT) level. The solvent effects evaluated with subsystem-DFT approaches are compared…

Theoretical description of off-specular grazing-incidence nuclear resonant scattering of synchrotron radiation (Synchrotron M\"{o}ssbauer Reflectometry, SMR) is presented. The recently developed SMR, similarly to polarized neutron…

The so-called local density approximation plus the multi-orbital mean-field Hubbard model (LDA+U) has been implemented within the all-electron projector augmented-wave method (PAW), and then used to compute the insulating antiferromagnetic…

A general procedure for the optimization of atomic density-fitting basis functions is designed with the balance between accuracy and numerical stability in mind. Given one-electron wavefunctions and energies, weights are assigned to the…

Nuclear Magnetic Resonance (NMR) chemical shifts are powerful probes of local atomic and electronic structure that can be used to resolve the structures of powdered or amorphous molecular solids. Chemical shift driven structure elucidation…

A wideband Gaussian Noise Model of the nonlinear noise power spectral density is developed for a single semiconductor optical amplifier as described by the Agrawal model. A simple, interpretable closed-form expression is obtained for the…

Density functional calculations within the weighted density approximation (WDA) are presented for YH$_3$ and LaH$_3$. We investigate some commonly used pair-distribution functions G. These calculations show that within a consistent density…

In this work we explore the performance of approximations to electron correlation in reduced density-matrix functional theory (RDMFT) and of approximations to the observables calculated within this theory. Our analysis focuses on the…

In the previous paper [arXiv:2210.10435], the nonlinear perturbation theory of cosmological density field is generalized to include the tensor-valued bias of astronomical objects, such as spins and shapes of galaxies and any other tensors…

The resolving power of solid-state nuclear magnetic resonance (NMR) crystallography depends heavily on the accuracy of computational predictions of NMR chemical shieldings of candidate structures, which are usually taken to be local minima…

We present an implementation of the GW approximation for the electronic self-energy within the full-potential linearized augmented-plane-wave (FLAPW) method. The algorithm uses an all-electron mixed product basis for the representation of…