Related papers: Optimized effective potential forces with the plan…
Within the framework of non-relativistic quantum mechanics, the ro-vibrational energy spectra of the improved deformed exponential-type potential model are obtained using the Greene-Aldrich approximation scheme and an appropriate coordinate…
We extend the Vanderbilt ultrasoft pseudopotential scheme by adding kinetic energy density terms, in order to use meta-GGA exchange potentials, such as the Becke-Johnson or Tran-Blaha potentials, in the planewave-pseudopotential…
We present a computational scheme for orbital-free density functional theory (OFDFT) that simultaneously provides access to all-electron values and preserves the OFDFT linear scaling as a function of the system size. Using the projector…
A general method is presented for determining the maximum electric energy in a bounded region of optical fields with given time-averaged flux of electromagnetic energy. Time-harmonic fields are considered whose plane wave expansion consists…
We apply a path integral variational approach to obtain analytical expressions for condensate wave functions of an ultracold, interacting trapped Bose gases. As in many recent experiments, the particles are confined in a 1D or 3D harmonic…
Optimal power flow (OPF) is an important problem in the operation of electric power systems. Due to the OPF problem's non-convexity, there may exist multiple local optima. Certifiably obtaining the global solution is important for certain…
We consider the problem of computing equilibria (steady-states) for droop-controlled, islanded, AC microgrids that are both economic-optimal and dynamically stable. This work is motivated by the observation that classical optimal power flow…
A complete and consistent inversion technique is proposed to derive an accurate interaction potential from an effective-range function for a given partial wave in the neutral case. First, the effective-range function is Taylor or Pad\'e…
We introduce the concept of effective phononic crystals, which combine periodicity with varying isotropic material properties to force periodic coefficients in the elastic equations of motion in a non-Cartesian basis. Periodic coefficients…
We propose a system of real-space envelope function equations without fitting parameters for modeling the electronic spectrum and wave functions of a phosphorus donor atom embedded in silicon. The approach relies on the Burt-Foreman…
Starting with an orthogonal polynomial sequence $\{p_n(s)\}_{n=0}^\infty$ that has a discrete spectrum, we design an energy spectrum formula, $E_k = f (s_k)$, where $|{s_k\}$ is the finite or infinite discrete spectrum of the polynomial.…
Optimal pulse patterns (OPPs) are a modulation method in which the switching angles and levels of a switching signal are computed via an offline optimization procedure to minimize a performance metric, typically the harmonic distortions of…
We describe the implementation of total angular momentum dependent pseudopotentials in a plane wave formulation of density functional theory. Our approach thus goes beyond the scalar-relativistic approximation usually made in ab initio…
We extend the range-separated double-hybrid RSH+MP2 method [J. G. Angyan et al., Phys. Rev. A 72, 012510 (2005)], combining long-range HF exchange and MP2 correlation with a short-range density functional, to a fully self-consistent version…
The accurate prediction of electronic response properties of extended molecular systems has been a challenge for conventional, explicit density functionals. We demonstrate that a self-interaction correction implemented rigorously within…
A direct orbital optimization method is presented for density functional calculations of excited electronic states using either a real space grid or a plane wave basis set. The method is variational, provides atomic forces in the excited…
We have developed and implemented a self-consistent density functional method using standard norm-conserving pseudopotentials and a flexible, numerical LCAO basis set, which includes multiple-zeta and polarization orbitals. Exchange and…
An approach to calculate microscopic optical potential (OP) with the real part obtained by a folding procedure and with the imaginary part inherent in the high-energy approximation (HEA) is applied to study the $^8$He+p elastic scattering…
Orbital-free density functional theory (OF-DFT) runs at low computational cost that scales linearly with the number of simulated atoms, making it suitable for large-scale material simulations. It is generally considered that OF-DFT strictly…
In this work, we present expressions for the full effective potential corresponding to the one-photon exchange interaction within the framework of an effective Schr\"{o}dinger-like equation, which is derived exactly from the Bethe-Salpeter…