Related papers: Optimized effective potentials from the random-pha…
The accuracy of the constrained random phase approximation(cRPA) method is examined in multi-orbital Hubbard models containing all possible on-site density-density interactions. Using DMFT, we show that the effective model constructed using…
We detail our implementation of the random-phase-approximation based functional (RPAF) derived in our previous publication [Phys. Rev. B 110, 195151 (2024)] for the QUANTUM ESPRESSO (QE) package. We also make available the source files…
The limitations of centralized optimization methods for power systems operation have led to the distributed computing paradigm, particularly in power distribution systems. The existing techniques reported in recent literature for solving…
The density-functional approach to quantum electrodynamics is extending traditional density-functional theory and opens the possibility to describe electron-photon interactions in terms of effective Kohn-Sham potentials. In this work, we…
We identify peak and valley structures in the exact exchange-correlation potential of time-dependent density functional theory that are crucial for time-resolved electron scattering in a model one-dimensional system. These structures are…
A basic building block of many quantum algorithms is the Phase Estimation algorithm (PEA). It estimates an eigenphase $\phi$ of a unitary operator $U$ using a copy of the corresponding eigenstate $|\phi\rangle$. Suppose, in place of…
This paper proposes a quasi-optimal power flow (OPF) algorithm for flexible DC traction power systems (TPSs). Near-optimal solutions can be solved with high computational efficiency by the proposed quasi-OPF. Unlike conventional OPF…
We consider several spin-unrestricted random-phase approximation (RPA) variants for calculating correlation energies, with and without range separation, and test them on datasets of atomization energies and reaction barrier heights. We show…
In a previous work it was shown that the inclusion of exact exchange is essential for a first principles description of both the electronic- and the vibrational properties of TiSe$_2$, M. Hellgren et al. [Phys. Rev. Lett. 119, 176401…
The reconstruction of the exchange-correlation potential from accurate ab initio electron densities can provide insights into the limitations of the currently available approximate functionals and provide guidance for devising improved…
We present accurate optical spectra of semiconductors and insulators within a pure Kohn-Sham time-dependent density-functional approach. In particular, we show that the onset of the absorption is well reproduced when comparing to…
The self-consistent random-phase approximation (SCRPA) is reexamined within a multilevel-pairing model with double degeneracy. It is shown that the expressions for occupation numbers used in the original version of SCRPA violate the…
We present an approximation scheme of the nonperturbative renormalization group that preserves the momentum dependence of correlation functions. This approximation scheme can be seen as a simple improvement of the local potential…
We use the exact strong-interaction limit of the Hohenberg-Kohn energy density functional to construct an approximation for the exchange-correlation term of the Kohn-Sham approach. The resulting exchange-correlation potential is able to…
The inverse Kohn-Sham density-functional theory (inv-KS) for the electron density of the Hartree-Fock (HF) wave function was revisited within the context of the optimized effective potential (HF- OEP). First, it is proved that the exchange…
Relativistic Continuum Random Phase Approximation (CRPA) is used to investigate collective excitation phenomena in several spherical nuclei along the periodic table. We start from relativistic mean field calculations based on a covariant…
We describe a new implementation of the quasiparticle random phase approximation (QRPA) in axially-symmetric deformed nuclei with Skyrme and volume-pairing energy-density functionals. After using a variety of tests to demonstrate the…
Quantum Approximate Optimization Algorithm (QAOA) is a promising quantum heuristic with empirical evidence of speedup over classical state-of-the-art for some problems. QAOA uses a parameterized circuit with $p$ layers, where higher $p$…
Exact inference in the linear regression model with spike and slab priors is often intractable. Expectation propagation (EP) can be used for approximate inference. However, the regular sequential form of EP (R-EP) may fail to converge in…
A method is developed for generating pseudopotentials for use in correlated-electron calculations. The paradigms of shape and energy consistency are combined and defined in terms of correlated-electron wave-functions. The resulting energy…