Related papers: Norm-conserving pseudopotentials with chemical acc…
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 new method is presented for obtaining all-electron results from a pseudopotential calculation. This is achieved by carrying out a localised calculation in the region of an atomic nucleus using the embedding potential method of Inglesfield…
Energy levels of the four lowest bands in 160,162,164Dy and 168Er, B(E2) transition strengths between the levels, and the B(M1) strength distribution of the ground state, all calculated within the framework of pseudo-SU(3) model, are…
The interpolation of high-dimensional potential energy surfaces (PESs) is commonly done with physically-inspired deep-neural network models. In this work, we illustrate that Gaussian Processes (GPs) are also capable of interpolating…
There has been much interest over many years in studying charged systems after the artificial imposition of periodic boundary conditions, and correcting for the resulting divergence of the electrostatic energy density. A correction for…
The data-driven Bayesian model averaging is a rigorous statistical approach to combining multiple models for a unified prediction. Compared with the individual model, it provides more reliable information, especially for problems involving…
A simple yet general method for constructing basis sets for molecular electronic structure calculations is presented. These basis sets consist of atomic natural orbitals from a multi-configurational self-consistent field calculation…
Density functional theory is routinely applied to predict crystal structures. The most common exchange-correlation functionals used to this end are the Perdew-Burke-Ernzerhof (PBE) approximation and its variant PBEsol. We investigate the…
We derive a zero-range pseudopotential that includes all possible terms up to sixth order in derivatives. Within the Hartree-Fock approximation, it gives the average energy that corresponds to a quasi-local nuclear Energy Density Functional…
At modern electron accelerators with highly polarized, intense, high duty factor beams double polarization coincidence experiments became feasible with good statistical accuracy. The strong potential towards the precise determination of…
We present theoretical calculations of quasiparticle energies in closed-shell molecules using the GW method. We compare three different approaches: a full-frequency $G_0W_0$ (FF-$G_0W_0$) method with density functional theory (DFT-PBE) used…
We present an ab initio description of optical and shallow-core x-ray absorption spectroscopies in a unified formalism based on the pseudopotential plane-wave method at the level of the Bethe-Salpeter equation (BSE) within Green's functions…
Internal energies, enthalpies, phonon dispersion curves, and superconductivity of atomic metallic hydrogen are calculated. The (standard) use pseudopotentials in density-functional theory are compared with full (Coulomb)-potential…
Quantum phase estimation (QPE) is a promising quantum algorithm for obtaining molecular ground-state energies with chemical accuracy. However, its computational cost, dominated by the Hamiltonian 1-norm $\lambda$ and the cost of the block…
Successful modern generalized gradient approximations (GGA) are biased toward atomic energies. Restoration of the first-principles gradient expansion for the exchange energy over a wide range of density gradients eliminates this bias. We…
We consider methods for optimizing the bandgap calculation of 3D materials, considering 340 sample materials. Examined are the effects of the choice of the pseudopotential to describe core electrons, the plane-wave basis set cutoff energy,…
Under the standard perturbation theory (SPT), we obtain the fully consistent third-order density fluctuation and kernels for the general dark energy models without using the Einstein-de Sitter (EdS) universe assumption for the first time.…
A gas of ultracold molecules interacting via the long-range dipolar potential offers a highly controlled environment in which to study strongly correlated phases. However, at particle coalescence the divergent $1/r^3$ dipolar potential and…
Accurately predicting the formation energy of a compound, which describes its thermodynamic stability, is a key challenge in materials physics. Here, we employ many-body quantum Monte Carlo (QMC) with single-reference trial functions to…
We have calculated the ground state electronic structure of He under pressure from 0 to 1500 GPa using both all-electron full-potential and pseudopotential methods based on the density functional theory (DFT). We find that throughout this…