相关论文: Self-interaction correction in multiple scattering…
The random phase approximation (RPA) is exact for the exchange energy of a many-electron ground state, but RPA makes the correlation energy too negative by about 0.5 eV/electron. That large short-range error, which tends to cancel out of…
For the treatment of interacting electrons in crystal lattices approximations based on the picture of effective sites, coupled in a self-consistent fashion, have proven very useful. Particularly in the presence of strong local correlations,…
Study of scattering process in the nonlocal interaction framework leads to an integro-differential equation. The purpose of the present work is to develop an efficient approach to solve this integro-differential equation with high degree of…
It is shown that the single-particle spin-orbit coupling terms, which---in the cold atom context---are associated with synthetic gauge fields, can significantly and non-trivially modify the phase accumulation at small interparticle…
Multiple-scattering approximations to Faddeev calculations of the K^- d scattering length are reviewed and compared with published Kbar-N-N <--> pi-Y-N fully reactive Faddeev calculations. A new multiple-scattering approximation which goes…
We present a new regularization procedure called autoregularization. The new procedure regularizes the divergences, encountered previously in a scattering process, using the intrinsic scale of the process. We use autoregularization to…
Machine learning interatomic potentials (MLIPs) are routinely used to model diverse atomistic phenomena, yet parameterizing them to accurately capture solid-state phase transformations remains difficult. We present error metrics and…
The relative energies of different phases or polymorphs of molecular solids can be small, less than a kiloJoule/mol. Reliable description of such energy differences requires high quality treatment of electron correlations, typically beyond…
The fourth-order PDE that models the density variation of smectic A liquid crystals presents unique challenges in its (numerical) analysis beyond more common fourth-order operators, such as the classical biharmonic. While the operator is…
Electronic spin superposition states enable nanoscale sensing through their sensitivity to the local environment, yet their sensitivity to vibrational motion also limits their coherence times. In molecular spin systems, chemical tunability…
We evaluate the complete set of kinematic power corrections (KPCs) to the leading power (LP) term of the transverse momentum dependent (TMD) factorization theorem for semi-inclusive deep-inelastic scattering (SIDIS) with a polarized target.…
We calculate the cross-sections for the processes $\rho J/\psi\rightarrow D^0\bar{D}^0$, $\rho J/\psi\rightarrow D^0\bar{D}^{0*}$ ($D^{0*}\bar{D}^{0}$) and $\rho J/\psi\rightarrow D^{0*}\bar{D}^{0*}$ using a QCD-motivated many-body overlap…
We investigate the influence of spin polarization in strongly interacting matter by introducing a finite spin potential, $\mu_\Sigma$, which effectively controls the spin density of the system without requiring rotation or specific boundary…
We study spin glasses with Kac type interaction potential for small but finite inverse interaction range $\gamma$. Using the theoretical setup of coupled replicas, through the replica method we argue that the probability of overlap profiles…
An approximate method is proposed for the recovery of a compactly supported spherically-symmetric potential from the set of fixed-energy phase-shifts known for all angular momenta. The method reduces the inverse scattering problem to a…
Despite the success of density functional approximations (DFAs) in describing the electronic properties of many-electron systems, the most widely used approximations suffer from self-interaction errors (SIE) that limit their predictive…
We propose a modification of the embedded-atom method-type potential aiming at reconciling simulated melting and ground-state properties of metals by means of classical molecular dynamics. Considering titanium, magnesium, gold, and platinum…
A method of low-angle mid-IR light scattering is shown to be applicable for the contactless and non-destructive inspection of the internal gettering process in CZ Si crystals. A classifcation of scattering inhomogeneities in initial…
Analytical gradients of the total energy are provided for local density and generalized-gradient hybrid approximations to generalized Kohn-Sham spin-current density functional theory (SCDFT). It is shown that gradients may be determined…
A combination of density functional theory in its local density approximation (LDA) with k- and $\omega $ dependent self-energy found from fluctuational-exchange-type random phase approximation (FLEX-RPA) is utilized here to study…