Related papers: Fully analytic G$_0$W$_0$ nuclear gradients
The $GW$ method is widely used for calculating the electronic band structure of materials. The high computational cost of $GW$ algorithms prohibits their application to many systems of interest. We present a periodic, low-scaling and highly…
Recently it was shown that the calculation of quasiparticle energies using the $G_0W_0$ approximation can be performed without computing explicitly any virtual electronic states, by expanding the Green function and screened Coulomb…
Connections of the conjugate gradient (CG) method with other methods in computational mathematics are surveyed, including the connections with the conjugate direction method, the subspace optimization method and the quasi-Newton method BFGS…
Analytical expressions are derived for classical trajectories in repulsive Coulomb plus multi-step attractive potentials. Thereafter the closed form expressions are obtained for classical deflection functions. The expressions are expected…
In this paper we give an application of Dalgarno-Lewis method, the latter not usually taught in quantum mechanics courses. This is very unfortunate since this method allows to bypass the sum over states appearing in the usual perturbation…
The $GW$ method for calculating quasi-particle energies of solids commonly begin from a DFT Hamiltonian and Kohn-Sham orbitals in a plane wave basis. Screening of the coulomb interaction is implemented using the inverse dielectric function…
The direct transition-matrix approach to the description of the electric polarization of the quantum bound system of particles is used to determine the electric multipole polarizabilities of the hydrogen-like atoms. It is shown that in the…
Low-energy nuclear interactions have been extensively studied in the framework of chiral effective field theory. The corresponding potentials have been worked out using dimensional regularization to evaluate ultraviolet divergent loop…
Kopeliovich's suggestion [nucl-th/0306044] to perform nuclear geometry (Glauber) calculations using different cross sections according to the experimental configuration is quite different from the standard practice of the last 20 years and…
We present the first full-potential method that solves the fully relativistic 4-component Dirac-Kohn-Sham equation for materials in the solid state within the framework of atom-centered Gaussian-type orbitals (GTOs). Our GTO-based method…
Coupled cluster theory is one of the most accurate electronic structure methods for predicting ground and excited state chemistry. However, the presence of numerical artifacts at electronic degeneracies, such as complex energies, has made…
We present the theory of analytical Hartree-Fock gradients for periodic systems as implemented in the code CRYSTAL. We demonstrate how derivatives of the integrals can be computed with the McMurchie-Davidson algorithm. Highly accurate…
We test the performance of self-consistent GW and several representative implementations of vertex corrected G0W0 (G0W0{\Gamma}). These approaches are tested on benchmark data sets covering full valence spectra (first ionization potentials…
With increasing demand for accurate calculation of isotope shifts of atomic systems for fundamental and nuclear structure research, an analytic energy derivative approach is presented in the relativistic coupled-cluster theory framework to…
We present an extension of the quasiparticle self-consistent $GW$ approximation (QS$GW$) [Phys. Rev. B, 76 165106 (2007)] to include vertex corrections in the screened Coulomb interaction $W$. This is achieved by solving the Bethe-Salpeter…
The equations derived help to evaluate semi-analytically (mostly for k=1,2 or 3) the important Coulomb integrals Int rho(r1)...rho(rk) W(r1,...,rk) dr1...drk, where the one-electron density, rho(r1), is a linear combination (LC) of Gaussian…
We give a brief survey of the theory of hadronic atoms, which represent important sources of information for studying hadron interactions at very low energy. It will be namely demonstrated that a systematic expansion of the observables of…
The gradient descent approach is the key ingredient in variational quantum algorithms and machine learning tasks, which is an optimization algorithm for finding a local minimum of an objective function. The quantum versions of gradient…
In a previous contribution, Phys. Rev. Lett 107, 230601 (2011), we have proposed a method to treat first order phase transitions at low temperatures. It describes arbitrary order parameter through an analytical expression $W$, which depends…
The $GW$ method delivers substantially improved accuracy in electronic band structure calculations over conventional Kohn-Sham density functional theory (KS-DFT) by explicitly incorporating the electron self-energy effect beyond mean-field…