相关论文: Separable Dual Space Gaussian Pseudo-potentials

We generalize the concept of separable dual-space Gaussian pseudopotentials to the relativistic case. This allows us to construct this type of pseudopotential for the whole periodic table and we present a complete table of pseudopotential…

A new type of effective atomic pseudopotential for passivation of semiconductor surfaces is presented. It is shown that the spherical approximation used in the effective and empirical pseudopotential methods is not suitable for describing…

The package fhi98PP allows one to generate norm-conserving pseudopotentials adapted to density-functional theory total-energy calculations for a multitude of elements throughout the periodic table, including first-row and transition metal…

We present a set of efficient techniques in first-principles electronic-structure calculations utilizing the real-space finite-difference method. These techniques greatly reduce the overhead for performing integrals that involve…

In this article we present an algorithm to efficiently evaluate the exchange matrix in periodic systems when Gaussian basis set with pseudopotentials are used. The usual algorithm for evaluating exchange matrix scales cubically with the…

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…

We provide accurate expressions for the $s$-wave scattering length for a Gaussian potential well in one, two and three spatial dimensions. The Gaussian potential is widely used as a pseudopotential in the theoretical description of…

First principles calculations based on density functional theory are having an incerasing impact on our understanding of molecule-surface interactions. For example, calculations of the multi-dimensional potential energy surface have…

This is a follow-up of our recently proposed work on pseudopotential calculation (Ref. [21]) of atoms and molecules within DFT framework, using cartesian coordinate grid. Detailed results are presented to demonstrate the usefulness,…

The supersymmetrical approach is used to analyse a class of two-dimensional quantum systems with periodic potentials. In particular, the method of SUSY-separation of variables allowed us to find a part of the energy spectra and the…

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…

A new pseudopotential generation method is presented which significantly improves transferability. The method exploits the flexibility contained in the separable Kleinman-Bylander form of the nonlocal pseudopotential [Phys. Rev. Lett. 48,…

We present a zero-range pseudopotential applicable for all partial wave interactions between neutral atoms. For p- and d-waves we derive effective pseudopotentials, which are useful for problems involving anisotropic external potentials.…

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…

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)…

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…

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…

Superoscillatory wave forms, i.e., waves that locally oscillate faster than their highest Fourier component, possess unusual properties that make them of great interest from quantum mechanics to signal processing. However, the more…

Pseudo-Goldstone bosons in 4D strongly coupled theories have a dual description in terms of 5D gauge theories in warped backgrounds. We introduce systematic methods of computing the pseudo-Goldstone potential for an arbitrary warp factor in…

We present a method to make highly accurate pseudopotentials for use with orbital-free density functional theory (OF-DFT) with given exchange-correlation and kinetic energy functionals, which avoids the compounding of errors of Kohn-Sham…