Related papers: Optimized effective potential method and applicati…
The Kohn-Sham method uses a single model system, and corrects it by a density functional the exact user friendly expression of which is not known and is replaced by an approximated, usable, model. We propose to use instead more than one…
The ground state equilibrium properties of copper-gold alloys have been explored with the state of art random phase approximation (RPA). Our estimated lattice constants agree with the experiment within a mean absolute percentage error…
We showcase the advantages of orbital-free density-potential functional theory (DPFT), a more flexible variant of Hohenberg-Kohn density functional theory. DPFT resolves the usual trouble with the gradient-expanded kinetic energy functional…
The $\Delta$SCF DFT approach defines the system energy as a function of orbital occupancy. Inspired by Landau Fermi liquid theory, we develop an occupancy extrapolation (OE) method that captures excited-state energies via a Taylor expansion…
The optimized random phase approximation (ORPA) for classical liquids is re-examined in the framework of the generating functional approach to the integral equations. We show that the two main variants of the approximation correspond to the…
With increasing share of renewables in power generation mix, system operators would need to run Optimal Power Flow (OPF) problems closer to real-time to better manage uncertainty. Given that OPF is an expensive optimization problem to…
In a lot of systems, charge transport is governed by local features rather than being a global property as suggested by extracting a single resistance value. Consequently, techniques that resolve local structure in the electronic potential…
An energy functional for orbital based $O(N)$ calculations is proposed, which depends on a number of non orthogonal, localized orbitals larger than the number of occupied states in the system, and on a parameter, the electronic chemical…
A Kohn-Sham density-functional energy expression is derived for any (ground or excited) state within a given many-electron ensemble along with the stationarity condition it fulfills with respect to the ensemble density, thus giving access…
The modified local spin density functional and the related local potential for excited states is tested by employing the ionization potential theorem. The functional is constructed by splitting $k$-space. Since its functional derivative…
We address the reliability of the Optimized Perturbation Theory (OPT) in the context of the 0-dimensional $O(N)$ scalar field model. The effective potential, the self-energy and the 1PI four-point Green's function for the model are computed…
We apply effective field theory (EFT) methods to compute the renormalization group improved effective potential for theories with a large mass hierarchy. Our method allows one to compute the effective potential in a systematic expansion in…
One of the significant challenges linked with the massive integration of distributed energy resources (DER) in the active distribution grids is the uncertainty it brings along. The grid operation becomes more arduous to avoid voltage or…
Potential energy surfaces of the hydrogen molecular ion H$_2^+$ in the Born-Oppenheimer approximation are computed by means of the Riccati-Pad\'e method (RPM). The convergence properties of the method are analyzed for different states. The…
The quest for a formula that satisfactorily measures the effective degrees of freedom in kernel density estimation (KDE) is a long standing problem with few solutions. Starting from the orthogonal polynomial sequence (OPS) expansion for the…
This research investigates the possibility of using quantum optimal control techniques to co-optimize the energetic cost and the process fidelity of a quantum unitary gate. The energetic cost is theoretically defined, and thereby, the…
We develop a formulation of the coherent potential approximation (CPA) on the basis of the Wannier representation to develop a computationally efficient method for the treatment of homogeneous random alloys that is independent on the…
The compact Variation Evolving Method (VEM) that originates from the continuous-time dynamics stability theory seeks the optimal solutions with variation evolution principle. It is further developed to be more flexible in solving the…
Point multipole expansions are widely used to gain physical insight into complex distributions of charges and to reduce the cost of computing interactions between such distributions. However, practical applications that typically retain…
We present a detailed comparison between ONETEP, our linear-scaling density functional method, and the conventional pseudopotential plane wave approach in order to demonstrate its high accuracy. Further comparison with all-electron…