Related papers: Application of self-consistent $\alpha$ method to …
We apply the quantum-defect theory for $-1/R^4$ potential to study the resonant charge exchange process. We show that by taking advantage of the partial-wave-insensitive nature of the formulation, resonant charge exchange of the type of…
Bayesian model averaging, model selection and its approximations such as BIC are generally statistically consistent, but sometimes achieve slower rates og convergence than other methods such as AIC and leave-one-out cross-validation. On the…
The adaptively compressed exchange (ACE) method provides an efficient way for solving Hartree-Fock-like equations in quantum physics, chemistry, and materials science. The key step of the ACE method is to adaptively compress an operator…
Active learning provides a framework to adaptively query the most informative experiments towards learning an unknown black-box function. Various approaches of active learning have been proposed in the literature, however, they either focus…
We propose a multiconfigurational hybrid density-functional theory which rigorously combines a multiconfiguration self-consistent-field calculation with a density-functional approximation based on a linear decomposition of the…
Intramolecular symmetry-adapted perturbation theory (ISAPT) is a method to compute and decompose the noncovalent interaction energy between two molecular fragments A and B connected via a linker C. The existing ISAPT algorithm displays…
In a series of publications the Cummings-Stell model (CSM), for a binary mixture of associative fluids with steric effects, has been solved analytically using the Percus-Yevick approximation (PYA). The solution consists in a square well…
In this paper, we have made a comparative study of alpha-alpha scattering using different phenomenological models like Morse, double Gaussian, double Hulthen, Malfliet-Tjon and double exponential for the nuclear interaction and atomic…
We consider a stochastic perturbation of the phase field alpha-Navier-Stokes model with vesicle-fluid interaction. It consists in a system of nonlinear evolution partial differential equations modeling the fluid-structure interaction…
Exact exchange contributions are known to crucially affect electronic states, which in turn govern covalent bond formation and breaking in chemical species. Empirically averaging the exact exchange admixture over compositional degrees of…
A recently proposed extension of the interaction flow method is applied to exemplary cases of selected physical and methodical parameters for the two-dimensional Hubbard model away from half-filling and perfect nesting. In this scheme, the…
A new, very fast, implementation of the exact (Fock) exchange operator for electronic structure calculations within the plane-wave pseudopotential method is described in detail for both molecular and periodic systems, and carefully…
We examine a density-independent modification of the Vicsek model in which a particle interacts with neighbors defined by Delaunay triangulation. To feasibly simulate the model, an algorithm for repairing the triangulation over time was…
Josephson traveling wave parametric amplifiers with heterogeneously spaced junctions are theoretically investigated. We consider unit cells with three junctions and characterize their interaction by spatially displaced fields defined by…
Asynchronous Variational Integrators (AVIs) have demonstrated long-time good energy behavior. It was previously conjectured that this remarkable property is due to their geometric nature: they preserve a discrete multisymplectic form.…
Chemical segregation and structural transitions at interfaces are important nanoscale phenomena, making them natural targets for atomistic modeling, yet interatomic potentials must be fit to secondary physical properties. To isolate the…
It is shown that the exchange-correlation part of the action functional $A_{xc}[\rho (\vec r,t)]$ in time-dependent density functional theory , where $\rho (\vec r,t)$ is the time-dependent density, is invariant under the transformation to…
We study optimal control problems for interacting branching diffusion processes, a class of measure-valued dynamics capturing both spatial motion and branching mechanisms. From the perspective of the dynamic programming principle, we…
A review of the approximations in any time-dependent density functional calculation of excitation energies is given. The single-pole approximation for the susceptibility is used to understand errors in popular approximations for the…
$\alpha$ elastic and inelastic scattering on $^{12}$C is investigated with the coupled-channel calculation using microscopic $\alpha$-$^{12}$C potentials, which are derived by folding the Melbourne $g$-matrix $NN$ interaction with the…