Related papers: Effective Passivant Pseudopotentials for semicondu…
A recently published correlated electron pseudopotentials (CEPPs) method has been adapted for application to the 3d-transition metals, and to include relativistic effects. New CEPPs are reported for the atoms Sc$-$Fe, constructed from…
We study layered systems and heterostructures of s-wave superconductors by means of a suitable generalization of Dynamical Mean-Field Theory. In order to reduce the computational effort, we consider an embedding scheme in which a relatively…
Pseudocapacitors are energy-storage devices characterized by fast and reversible redox reactions that enable them to store large amounts of electrical energy at high rates. We simulate the response of pseudocapacitive electrodes under…
Classical effective potentials are indispensable for any large-scale atomistic simulations, and the relevance of simulation results crucially depends on the quality of the potentials used. For complex alloys like quasicrystals, however,…
We derive a pseudopotential in two dimensions (2D) with the presence of a 2D Rashba spin-orbit-coupling (SOC), following the same spirit of frame transformation in {[}Phys. Rev. A 95, 020702(R) (2017){]}. The frame transformation correctly…
A scheme is developed for creating pseudopotentials for use in correlated-electron calculations. Pseudopotentials for the light elements H, Li, Be, B, C, N, O, and F, are reported, based on data from high-level quantum chemical…
The increasing use of high-throughput density-functional theory (DFT) calculations in the computational design and optimization of materials requires the availability of a comprehensive set of soft and transferable pseudopotentials. Here we…
Consistency between the exchange-correlation (xc) functional used during pseudopotential construction and planewave-based electronic structure calculations is important for an accurate and reliable description of the structure and…
We present a simple, yet general, end-to-end deep neural network representation of the potential energy surface for atomic and molecular systems. This methodology, which we call Deep Potential, is "first-principle" based, in the sense that…
We have implemented the so called GW approximation (GWA) based on an all-electron full-potential Projector Augmented Wave (PAW) method. For the screening of the Coulomb interaction W we tested three different plasmon-pole dielectric…
We propose and analyze a solid-state platform based on surface acoustic waves (SAWs) for trapping, cooling and controlling (charged) particles, as well as the simulation of quantum many-body systems. We develop a general theoretical…
When seeking a numerical representation of a quantum-mechanical multiparticle problem it is tempting to replace a singular short-range interaction by a smooth finite-range pseudopotential. Finite basis set expansions, e.g.~in Fock space,…
Local-spin-density functional calculations may be affected by severe errors when applied to the study of magnetic and strongly-correlated materials. Some of these faults can be traced back to the presence of the spurious self-interaction in…
We present a novel analytical method for calculating the spectral function and the density of states in speckle potentials, valid in the semiclassical regime. Our approach relies on stationary phase approximations, allowing us to describe…
We present a general method of constructing \textit{in-situ} pseodopotentials from first principles, all-electron, full-potential electronic structure calculations of a solid. The method is applied to bcc Na, at equilibrium volume. The…
Semilocal density functional theory is the most used computational method for electronic structure calculations in theoretical solid-state physics and quantum chemistry of large systems, providing good accuracy with a very attractive…
The study of noise-driven transitions occurring rarely on the time-scale of systems modeled by SDEs is of crucial importance for understanding such phenomena as genetic switches in living organisms and magnetization switches of the Earth.…
We formulate a new quasi-Hermitian delta-shell pseudopotential for higher partial wave scattering, and show that any such potential must have an energy-dependent regularization. The quasi-Hermiticity of the Hamiltonian leads to a complete…
The zero-range potential approach is extended for the description of situations where two-body scattering is resonant in arbitrary partial waves. The formalism generalizes the Fermi pseudopotential which can be used only for s-wave broad…
A new scheme is proposed which will permit electron spin resonance pulse techniques to be used to realize a quantum computer with a 100 qbits, or more. The computation is performed on effective pure states which correspond to off-diagonal…