Related papers: Optimized effective potential forces with the plan…
Despite of its huge successes in vast amount of applications, the Kohn-Sham scheme of density functional theory (DFT-Kohn-Sham) has not been able to get reliable ionization potentials (IP) for semiconductors, due to self-interaction error…
Various orbital-dependent exchange-only potentials are studied which exhibit correct long-range asymptotic behaviour. We present the first application of these potentials for polymers and by one of these potentials for molecules. Kohn-Sham…
The kinematics of a gliding flat-plate with spanwise oscillation has been optimized to enhance the power efficiency by using Bayesian optimization method, in which the portfolio allocation framework consists of a Gaussian process…
The standard Hamiltonian of a coupled electron-phonon system is based on second-order perturbation theory. The EPI contribution in the standard Hamiltonian consists of two terms, the EPI contribution to the band-structure energy and the…
We present an efficient and accurate implementation of hybrid exchange-correlation (XC) functionals in the SIESTA code, enabling large-scale simulations based on Hartree-Fock-type exact exchange combined with strictly localized numerical…
Optimal power flow problems (OPFs) are mathematical programs used to determine how to distribute power over networks subject to network operation constraints and the physics of power flows. In this work, we take the view of treating an OPF…
An effective set of the Hartree-Fock (HF) equations are derived for electrons of the muonic systems, i.e., molecules containing a positively charged muon, conceiving the muon as a quantum oscillator, which are completely equivalent to the…
With the aim of constructing an electronic structure approach that systematically goes beyond the GW and random phase approximation (RPA) we introduce a vertex correction based on the exact-exchange (EXX) potential of time-dependent density…
Accurate band gap prediction in semiconductors is crucial for materials science and semiconductor technology advancements. This paper extends the Perdew-Burke-Ernzerhof (PBE) functional for a wide range of semiconductors, tackling the…
Different versions of the effective-range function method for charged particle collisions are studied and compared. In addition, a novel derivation of the standard effective-range function is presented from the analysis of Coulomb wave…
Wireless networks supporting artificial intelligence have gained significant attention, with Over-the-Air Federated Learning emerging as a key application due to its unique transmission and distributed computing characteristics. This paper…
The method of effective field theories (EFTs) is developed for the scattering of two particles at wavelengths which are large compared to the range of their interaction. It is shown that the renormalized EFT is equivalent to the effective…
Optimal power flow (OPF) is a central problem in the operation of electric power systems. An OPF problem optimizes a specified objective function subject to constraints imposed by both the non-linear power flow equations and engineering…
We show that quasiparticle (QP) energies as calculated in the $GW$ approximation converge to the wrong value using the projector augmented wave (PAW) method, since the overlap integrals between occupied orbitals and high energy, plane wave…
We provide a unified method for obtaining upper bounds for certain functional integrals appearing in quantum mechanics and non-relativistic quantum field theory, functionals of the form $E\left[\exp(A_T)\right]$, the (effective) action…
The pseudopotential method is one of the most popular extensions of the lattice Boltzmann method (LBM) for phase change and multiphase flow simulation. One attractive feature of the original proposed method consists on its simplicity of…
A practical electronic structure method in which a two-body functional is the fundamental variable is constructed. The basic formalism of our method is equivalent to Hartree-Fock density matrix functional theory [M. Levy in {\it Density…
A new method for calculation of band structure has been proposed based on the Green's function theory and local sampling. Potential energy in the Hamiltonian of Schrodinger's equation is approximated with a series of sampled Dirac delta…
We introduce affordable computational strategies for calculating orbital and pair-orbital energies in atomic and molecular systems. Our methods are based on the pair Coupled Cluster Doubles (pCCD) ansatz and its orbital-optimized variant.…
Optimal Bayesian design techniques provide an estimate for the best parameters of an experiment in order to maximize the value of measurements prior to the actual collection of data. In other words, these techniques explore the space of…