Related papers: Optimization Algorithm for the Generation of ONCV …
In the last decades, material discovery has been a very active research field driven by the need to find new materials for many different applications. This has also included materials with heavy elements, beyond the stable isotopes of…
We develop an automated procedure to select the local potential of a separable pseudopotential that minimizes transferability errors for the isolated atom, and we show that this optimization leads to significant improvements in the accuracy…
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…
We take an additional step towards the optimization of the novel finite-range pseudopotential at constrained Hartree-Fock-Bogolyubov level and implement an optimization procedure within an axial code using harmonic oscillator basis. We…
Highly accurate experimental structure factors of silicon are available in the literature, and these provide the ideal test for any \emph{ab initio} method for the construction of the all-electron charge density. In a recent paper [J. R.…
This letter considers waveform design of orthogonal frequency division multiplexing (OFDM) signal for radar applications, and aims at mitigating the envelope fluctuation in OFDM. A novel method is proposed to reduce the peak-to-mean…
We show that efficient norm-conserving pseudopotentials for electronic structure calculations can be obtained from a polynomial Ansatz for the potential. Our pseudopotential is a polynomial of degree ten in the radial variable and fulfills…
This study presents a novel optimisation technique for atomic structure calculations using the Flexible Atomic Code, focussing on complex multielectron systems relevant to $r$-process nucleosynthesis and kilonova modelling. We introduce a…
The optimized effective potential (OEP) approach has so far mainly been used in benchmark studies and for the evaluation of band gaps. In this work, we extend the application of the OEP by determining the analytical ionic forces within the…
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…
First-principles calculations rely heavily on pseudopotentials, yet their impact on accuracy is hardly addressed. In this work, we show that most pseudopotentials to date introduce errors, which manifest themselves as errors of atomic…
By adding a non-linear core correction to the well established Dual Space Gaussian type pseudopotentials for the chemical elements up to the third period, we construct improved pseudopotentials for the Perdew Burke Ernzerhof (PBE)…
The merit of evolutionary algorithms (EA) to solve convex optimization problems is widely acknowledged. In this paper, a genetic algorithm (GA) optimization based waveform design framework is used to improve the features of radar pulses…
We have optimized the exponents of Gaussian s and p basis functions for the elements H, B-F, and Al-Cl using the pseudopotentials of Goedecker, Teter, and Hutter [Phys. Rev. B 54, 1703 (1996)] by minimizing the total energy of dimers. We…
We present an ab initio pseudopotential local density functional calculation for stoichiometric high-Tc cuprate YBa_2Cu_3O_7 using the plane-wave basis set. We have overcome well-known difficulties in applying pseudopotential methods to…
First-principles calculations in crystalline structures are often performed with a planewave basis set. To make the number of basis functions tractable two approximations are usually introduced: core electrons are frozen and the diverging…
Ionic pseudopotentials are widely used in classical simulations of materials to model the effective potential due to the nucleus and the core electrons. Modeling fewer electrons explicitly results in a reduction in the number of plane waves…
In electronic structure calculations the optimized effective potential (OEP) is a method that treats exchange interactions exactly using a local potential within density-functional theory (DFT). We present a method using density functional…
This paper improves and demonstrates the usefulness of the first quantized plane-wave algorithms for the quantum simulation of electronic structure, developed by Babbush et al. and Su et al. We describe the first quantum algorithm for first…
A variant of the Vanderbilt ultrasoft pseudopotential scheme, where the normconservation is released for only one or a few angular channels, is presented. Within this scheme some difficulties of the truly ultrasoft pseudopotentials are…