Related papers: \textit{In-situ} pseudopotentials for electronic s…
In a companion paper, we have developed a phase-space electronic structure theory of molecules in magnetic fields, whereby the electronic energy levels arise from diagonalizing a phase-space Hamiltonian $\hat H_{PS}(\bf{X},\bf{\Pi})$ that…
A simple methodology is suggested for the efficient calculation of certain central potentials having singularities. The generalized pseudospectral method used in this work facilitates {\em nonuniform} and optimal spatial discretization.…
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 discuss the contributions to the Equation of State for the N$\ell$LO Skyrme pseudo-potential ($\ell$=2,3). We show that by adding 4th and 6th order gradient terms, it is possible to fairly reproduce the spin/isospin decomposition of an…
For the latest EPM potentials, please see appendix A in Physical Review B, 59, 15270 (1999)
We describe three different methods for generating quasi-exactly solvable potentials, for which a finite number of eigenstates are analytically known. The three methods are respectively based on (i) a polynomial ansatz for wave functions;…
We present in full detail a newly developed formalism enabling density functional perturbation theory (DFPT) calculations from a DFT+$U$ ground state. The implementation includes ultrasoft pseudopotentials and is valid for both insulating…
We propose and experimentally demonstrate a new method to generate arbitrary Fock-state superpositions in a superconducting quantum circuit, where a qubit is dispersively coupled to a microwave cavity mode without the need of fine-frequency…
We prove a quantum information-theoretic conjecture due to Ji, Liu and Song (CRYPTO 2018) which suggested that a uniform superposition with random \emph{binary} phase is statistically indistinguishable from a Haar random state. That is, any…
The pseudospectral method is a powerful tool for finding highly precise solutions of Schr\"{o}dinger's equation for few-electron problems. We extend the method's scope to wave functions with non-zero angular momentum and test it on several…
We introduce a new method for simulating photoemission spectra from bulk crystals in the ultra-violet energy range, within a three-step model. Our method explicitly accounts for transmission and matrix-element effects, as calculated from…
We suggest indirect excitons in 2D semiconductor heterostructures as a platform for realization of a bosonic analog of the Bardeen-Cooper-Schrieffer superconductor. The quantum phase transition to a biexcitonic gapped state can be…
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…
The $GW$ approach of many-body perturbation theory (MBPT) has become a common tool for calculating the electronic structure of materials. However, with increasing number of published results, discrepancies between the values obtained by…
Band structure is a cornerstone to understand electronic properties of materials. Accurate band structure calculations using a high-level quantum-chemistry theory can be computationally very expensive. It is promising to speed up such…
We present a systematic, quasi-automated methodology for generating electronic models in the framework of second-principles density functional theory (SPDFT). This approach enables the construction of accurate and computationally efficient…
We formulate the Kohn-Sham density functional theory (KS-DFT) as a statistical theory in which the electron density is deter-mined from an average of correlated stochastic densities in a trace formula. The key idea is that it is sufficient…
In past decades the scientific community has been looking for a reliable first-principles method to predict the electronic structure of solids with high accuracy. Here we present an approach which we call the quasiparticle self-consistent…
This work establishes the algebraic structure of the Kohn-Sham equations to be solved in a density formulation of electron and phonon dynamics, including the superconducting order parameter. A Bogoliubov transform is required to diagonalize…
Calculations of electronic and optical properties of solids at finite temperature including electron-phonon interactions and quantum zero-point renormalization have enjoyed considerable progress during the past few years. Among the emerging…