相关论文: The LDA-1/2 method applied to atoms and molecules

The direct random-phase approximation (dRPA) is used to calculate and compare atomization energies for the HEAT set and 10 selected molecules of the G2-1 set using both plane waves and Gaussian-type orbitals. We describe detailed procedures…

The quantitative analysis of electron-optical phase images recorded using off-axis electron holography often relies on the use of computer simulations of electron propagation through a sample. However, simulations that make use of the…

We model a Kohn-Sham potential with a discontinuity at integer particle numbers derived from the GLLB approximation of Gritsenko et al. We evaluate the Kohn-Sham gap and the discontinuity to obtain the quasiparticle gap. This allows us to…

The modified Becke-Johnson exchange potential combined with local-density approximation correlation (mBJLDA) has recently attracted interest because it provides highly improved band gaps at a very low computational cost. In this work we…

Use of the Laguerre-Gaussian fields in an atom-light interaction makes the linewidth of the optical spectrum narrow. We exploit this fact for providing the ability to accomplish simultaneous ultra-high precision and spatial resolution atom…

We report total energy calculations for different crystal structures of NaNbO$_3$ over a range of unit cell volumes using the all-electron full-potential (L)APW method. We employed both the local-density approximation (LDA) and the Wu-Cohen…

We introduce in detail our newly developed \textit{ab initio} LDA+Gutzwiller method, in which the Gutzwiller variational approach is naturally incorporated with the density functional theory (DFT) through the "Gutzwiller density functional…

The performance of basis sets made of numerical atomic orbitals is explored in density-functional calculations of solids and molecules. With the aim of optimizing basis quality while maintaining strict localization of the orbitals, as…

We propose a method to probe the local density of states (LDOS) of atomic systems that provides both spatial and energy resolution. The method combines atomic and tunneling techniques to supply a simple, yet quantitative and operational,…

We propose a Monte Carlo method, which is a hybrid method of the quantum Monte Carlo method and variational Monte Carlo theory, to study the Hubbard model. The theory is based on the off-diagonal and the Gutzwiller type correlation factors…

A one-band model within the effective mass approximation is adopted to characterize the energy structure and oscillator strength of type-II semiconductor spherical core-shell quantum dots. The heteroepitaxial strain of the core-shell…

In this letter we deduce an integral equation that allows to calculate the exact left-hand-cut discontinuity for an uncoupled $S$-wave partial-wave amplitude in potential scattering for a given finite-range potential. The results obtained…

We propose a variational splitting technique for the generalized-$\alpha$ method to solve hyperbolic partial differential equations. We use tensor-product meshes to develop the splitting method, which has a computational cost that grows…

In this paper we introduce several quantitative methods for the lambda-calculus based on partial metrics, a well-studied variant of standard metric spaces that have been used to metrize non-Hausdorff topologies, like those arising from…

We present a novel "linear combination of atomic orbitals"-type of approximation, enabling accurate electronic structure calculations for systems of up to 20 or more electronically coupled quantum dots. Using realistic single quantum dot…

We present a quantum algorithm for estimating the amplitude content of user-specified sequency bands in quantum-encoded signals. The method employs a sequency-ordered Quantum Walsh-Hadamard Transform (QWHT), a comparator-based oracle that…

We outline a partial-fractions decomposition method for determining the one-particle spectral function and single-particle density of states of a correlated electronic system on a finite lattice in the non self-consistent T-matrix…

We have recently implemented a new version of the quasiparticle self-consistent GW (QSGW) method in the ecalj package released at http://github.com/tkotani/ecalj. Since the new version of the ecalj is numerically stable and accurate…

The calculation of quasi-particle spectra based on the GW approximation is extended to systems of hundreds of atoms, thus expanding the size range of current approaches by more than one order of magnitude. This is achieved through an…

We present a novel method to perform quantum state tomography for many-particle systems which are particularly suitable for estimating states in lattice systems such as of ultra-cold atoms in optical lattices. We show that the need for…