相关论文: Self-interaction correction in multiple scattering…

Lattice QCD studies of hadron-hadron interactions are performed by computing the energy levels of the system in a finite box. The shifts in energy levels proportional to inverse powers of the volume are related to scattering parameters in a…

The approximate atomic self-interaction corrections (ASIC) method to density functional theory is put to the test by calculating the exchange interaction for a number of prototypical materials, critical to local exchange and correlation…

Gradient compression with error compensation has attracted significant attention with the target of reducing the heavy communication overhead in distributed learning. However, existing compression methods either perform only unidirectional…

We have used the locally self-consistent Green's function (LSGF) method in supercell calculations to establish the distribution of the net charges assigned to the atomic spheres of the alloy components in metallic alloys with different…

The coherent potential approximation, CPA, is a useful tool to treat systems with disorder. Cluster theories have been proposed to go beyond the translation invariant single-site CPA approximation and include some short range correlations.…

We study the two-body problem with a spatially modulated interaction potential using a two-channel model, in which the inter-channel coupling is provided by an optical standing wave and its strength modulates periodically in space. As the…

A new state specific correlation correction to configuration interaction singles (CIS) excitation energies is preseted using coupled cluster perturbation theory (CCPT). General expressions for CIS-CCPT are derived and expanded explicitly to…

This paper deals with the treatment of quantum interferences in the semiclassical initial value theory of rotationally inelastic scattering in the interaction picture [C. W. McCurdy and W. H. Miller, J. Chem. Phys. 67, 463 (1977)]. It is…

Central idea: To obtain the interaction potential using the inverse scattering method, we have employed the Physics-Informed Machine Learning (PIML) approach. In this framework, the machine learning algorithm is guided by the underlying…

After a brief review of the kinematics of deep inelastic scattering (DIS) within the so-called $\Sigma$ method, we derive the necessary formulae for the treatment of QED radiative corrections to DIS originating from hard photon radiation.…

The most widely-used density functionals for the exchange-correlation energy are inexact for one-electron systems. Their self-interaction errors can be severe in some applications. The problem is not only to correct the self-interaction…

We introduce an efficient stochastic interacting particle-field (SIPF) algorithm with no history dependence for computing aggregation patterns and near singular solutions of parabolic-parabolic Keller-Segel (KS) chemotaxis system in three…

We apply the threshold resummation formalism for semi-inclusive deep-inelastic scattering (SIDIS) to derive the soft and virtual corrections for the SIDIS cross section up to four loops in QCD. Using the recently computed…

Strongly correlated systems containing d/f-electrons present a challenge to conventional density functional theory (DFT), such as the widely used local density approximation (LDA) or generalized gradient approximation (GGA). In this work,…

Density functional theory (DFT) and beyond-DFT methods are often used in combination with photoelectron spectroscopy to obtain physical insights into the electronic structure of molecules and solids. The Kohn-Sham eigenvalues are not…

The discrete-dipole approximation (DDA) is a powerful method for calculating absorption and scattering by targets that have sizes smaller than or comparable to the wavelength of the incident radiation. We present a new prescription -- the…

We review the current status of perturbative corrections in QCD at four loops for scattering processes with space- and time-like kinematics at colliders, with specific focus on deep-inelastic scattering and electron-positron annihilation.…

We outline a machine learning strategy for determining the effective interaction in the condensed phases of matter using scattering. Via a case study of colloidal suspensions, we showed that the effective potential can be probabilistically…

We present a practical $S$-matrix to potential inversion procedure for coupled-channel scattering. The inversion technique developed is applied to non-diagonal $S^J_{ll'}$ for spin one projectiles, yielding a tensor interaction $T_{\rm R}$,…

The electronic structures of several actinide solid systems are calculated using the self-interaction corrected local spin density approximation. Within this scheme the $5f$ electron manifold is considered to consist of both localized and…