Related papers: Application of self-consistent $\alpha$ method to …
A method is presented that, when used in conjunction with single molecule experimental techniques, allows for the extraction of rates and mechanical properties of a biomolecule undergoing transitions between mechanically distinct states.…
When applied to a single nucleon, nuclear energy density functionals may yield a non-vanishing internal energy thus implying that the nucleon is interacting with itself. It is shown how to avoid this unphysical feature for semi-local…
We develop an empirical potential for silicon which represents a considerable improvement over existing models in describing local bonding for bulk defects and disordered phases. The model consists of two- and three-body interactions with…
We have performed self-consistent calculations for first and second row atoms using a variant of density-functional theory, the optimized effective potential method, with an approximation due to Krieger, Li and Iafrate and a…
The construction of decision-theoretic Bayesian designs for realistically-complex nonlinear models is computationally challenging, as it requires the optimization of analytically intractable expected utility functions over high-dimensional…
Faussurier et al. [Phys. Rev. E 65, 016403 (2001)] proposed to use a variational principle relying on Jensen-Feynman (or Gibbs-Bogoliubov) inequality in order to optimize the accounting for two-particle interactions in the calculation of…
In assumed probability density function (pdf) methods of turbulent combustion, the shape of the scalar pdf is assumed a priori and the pdf is parametrized by its moments for which model equations are solved. In non-premixed flows the beta…
We show that a simple correlated wave function, obtained by applying a Jastrow correlation term to an Antisymmetrized Geminal Power (AGP), based upon singlet pairs between electrons, is particularly suited for describing the electronic…
We have performed a case study investigating a recently proposed scheme to obtain an effective pair potential for active Brownian particles [Farage et al., Phys. Rev. E 91, 042310 (2015)]. Applying this scheme to the Lennard-Jones…
The evaluation of exact (Hartree--Fock, HF) exchange operator is a crucial ingredient for the accurate description of electronic structure in periodic systems through ab initio and hybrid density functional approaches. An efficient…
Using a model of the environment and a value function, an agent can construct many estimates of a state's value, by unrolling the model for different lengths and bootstrapping with its value function. Our key insight is that one can treat…
In the present work, we apply the one-boson-exchange potential (OBEP) model to investigate the possibility of Y(2175) and $\eta(2225)$ as bound states of $\Lambda\bar{\Lambda}(^3S_1)$ and $\Lambda\bar{\Lambda}(^1S_0)$ respectively. We…
Sampling complex potential energies is one of the most pressing challenges of contemporary computational science. Inspired by recent efforts that use quantum effects and discretized Feynman's path integrals to overcome large barriers we…
By using the wave function ansatz method, we study the energy eigenvalues and wave function for any arbitrary $m$-state in two-dimensional Schr\"{o}dinger wave equation with various power interaction potentials in constant magnetic and…
We construct and apply an exchange-correlation functional for the one-dimensional Hubbard model. This functional has built into it the Luttinger-liquid and Mott-insulator correlations, present in the Hubbard model, in the same way in which…
We present an accurate and efficient framework for real-space Hubbard-corrected density functional theory. In particular, we obtain expressions for the energy, atomic forces, and stress tensor suitable for real-space finite-difference…
Existing beam contact formulations can be categorized in point contact models that consider a discrete contact force at the closest point of the beams, and line contact models that assume distributed contact forces. In this work, it will be…
Several methods have been proposed in the literature to improve the quality of AC optimal power flow (AC-OPF) datasets used in machine learning (ML) models. Yet, scalability to large power systems remains unaddressed and comparing…
We will present the numerical evaluation of the hopping and magnetic exchange integrals for a nearest-neighbor $t-J$ model of the quarter-filled $\alpha^\prime NaV_2O_5$ compound. The effective integrals are obtained from…
A microscopic formulation of the interacting boson-fermion model for odd-$A$ nuclei is made using the nuclear energy density functional framework. Strength parameters for the bosonic Hamiltonian and boson-fermion interactions are shown to…