相关论文: Chemical Hardness, Linear Response, and Pseudopote…

We present an investigation into the transferability of pseudopotentials (PPs) with a nonlinear core correction (NLCC) using the Goedecker, Teter, and Hutter (GTH) protocol across a range of pure GGA, meta-GGA and hybrid functionals, and…

By adding a non-linear core correction to the well established Dual Space Gaussian type pseudopotentials for the chemical elements up to the third period, we construct improved pseudopotentials for the Perdew Burke Ernzerhof (PBE)…

We generate a series of pseudopotentials to examine the relationship between pseudoatomic properties and solid-state results. We find that lattice constants and bulk moduli are quite sensitive to eigenvalue, total-energy difference and tail…

A new pseudopotential generation method is presented which significantly improves transferability. The method exploits the flexibility contained in the separable Kleinman-Bylander form of the nonlocal pseudopotential [Phys. Rev. Lett. 48,…

The transcorrelated (TC) method performs a similarity transformation on the electronic Schr\"odinger equation via Jastrow factorization of the wave function. This has demonstrated significant advancements in computational electronic…

We consider the certification of temporal quantum correlations using the pseudo-density matrix (PDM), an extension of the density matrix to the time domain, where negative eigenvalues are key indicators of temporal correlations.…

Optimally extracting information from measurements performed on a physical system requires an accurate model of the measurement interaction. Continuously probing the collective spin of an Alkali atom cloud via its interaction with an…

The package fhi98PP allows one to generate norm-conserving pseudopotentials adapted to density-functional theory total-energy calculations for a multitude of elements throughout the periodic table, including first-row and transition metal…

We develop a semi-analytical approach to calculate the polarizability tensors of an arbitrary individual scatterer. The approach is based on the calculation of induced electric and/or magnetic dipole moments on the scatterer. By taking the…

Developing reliable pseudopotentials for orbital-free density functional theory (OF-DFT), especially for transition metals, remains a significant challenge. In this study, we provide a theoretical framework for analyzing pseudization…

Highly accurate experimental structure factors of silicon are available in the literature, and these provide the ideal test for any \emph{ab initio} method for the construction of the all-electron charge density. In a recent paper [J. R.…

We report the first measurements of the transverse ($P_{x}$ and $P_{y}$) and longitudinal ($P_{z}$) components of the polarization transfer to a bound proton in the deuteron via the $^{2}\mathrm{H}(\vec{e},e'\vec{p})$ reaction, over a wide…

Different approaches to describe Compton scattering and the polarizability of the nucleon have been discussed up to now. We show that the most appropriate ones are provided by non-subtracted dispersion theories of the fixed-$t$ and…

In this letter, a methodology is proposed to improve the scattering powers obtained from model-based decomposition using Polarimetric Synthetic Aperture Radar (PolSAR) data. The novelty of this approach lies in utilizing the intrinsic…

The second Born corrections to the electrical and thermal conductivities are calculated for the dense matter in the liquid metal phase for various elemental compositions of astrophysical importance. Inclusion up to the second Born…

This study presents a novel optimisation technique for atomic structure calculations using the Flexible Atomic Code, focussing on complex multielectron systems relevant to $r$-process nucleosynthesis and kilonova modelling. We introduce a…

Classical atomistic simulations based on interatomic potentials resolve lattice instabilities, defect nucleation, and microstructure evolution with high fidelity, but their accessible system sizes remain far below those required for…

We study {{\rm C}$_{60}$} with the use of Thomas-Fermi theory. A spherical shell model is invoked to treat the nuclear potential, where the nuclear and core charges are smeared out into a shell of constant surface charge density. The…

We consider a 1D periodic atomistic model, for which we formulate and analyze an adaptive variant of a quasicontinuum method. We establish a posteriori error estimates for the energy norm and for the energy, based on a posteriori residual…

The scalar, vector, and tensor components of the (generalized) deuteron electric polarizability are calculated, as well as their logarithmic modifications. Several of these quantities arise in the treatment of the nuclear corrections to the…