相关论文: Separable Dual Space Gaussian Pseudo-potentials

Gaussian graphical models are widely used to infer dependence structures. Bayesian methods are appealing to quantify uncertainty associated with structural learning, i.e., the plausibility of conditional independence statements given the…

The increased demand for online prediction and the growing availability of large data sets drives the need for computationally efficient models. While exact Gaussian process regression shows various favorable theoretical properties…

Pseudo-differential operator equations with parameter are studied. Uniform separability properties and resolvent estimates are obtained in terms of fractional derivatives. Moreover, maximal regularity properties of the pseudo-differential…

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…

We derive a pseudopotential in two dimensions (2D) with the presence of a 2D Rashba spin-orbit-coupling (SOC), following the same spirit of frame transformation in {[}Phys. Rev. A 95, 020702(R) (2017){]}. The frame transformation correctly…

Within the framework of the full potential projector-augmented wave methodology, we present a promising low-scaling $GW$ implementation. It allows for quasiparticle calculations with a scaling that is cubic in the system size and linear in…

We introduce a class of interatomic potential models that can be automatically generated from data consisting of the energies and forces experienced by atoms, derived from quantum mechanical calculations. The resulting model does not have a…

We present a new numerical method for accurate computations of solutions to (linear) one dimensional Schr\"odinger equations with periodic potentials. This is a prominent model in solid state physics where we also allow for perturbations by…

We introduce an accurate and efficient method for a class of nonlocal potential evaluations with free boundary condition, including the 3D/2D Coulomb, 2D Poisson and 3D dipolar potentials. Our method is based on a Gaussian-sum approximation…

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…

The contact interaction is often used in modeling ultracold atomic gases, although it leads to pathological behavior arising from the divergence of the many-body wavefunction when two particles coalesce. This makes it difficult to use this…

We present a simple and efficient technique in ab initio electronic-structure calculation utilizing real-space double-grid with a high density of grid points in the vicinity of nuclei. This technique promises to greatly reduce the overhead…

We derive an analytic connection between the screened self-consistent effective potential from density functional theory (DFT) and atomic effective pseudopotentials (AEPs). The motivation to derive AEPs is to address structures with…

Pseudopotential theory has greatly driven first-principles calculations in materials, replacing the explicit treatment of the chemically inert core electrons with an effective potential acting only on the valence states. This is inherently…

The consistency between the exchange-correlation functional used in pseudopotential construction and in the actual density functional theory calculation is essential for the accurate prediction of fundamental properties of materials.…

We present a simple, robust and black-box approach to the implementation and use of local, periodic, atom-centered Gaussian basis functions within a plane wave code, in a computationally efficient manner. The procedure outlined is based on…

We present a semiempirical pseudopotential method based on screened atomic pseudopotentials and derived from \textit{ab initio} calculations. This approach is motivated by the demand for pseudopotentials able to address nanostructures,…

Gaussian processes (GPs) are important probabilistic tools for inference and learning in spatio-temporal modelling problems such as those in climate science and epidemiology. However, existing GP approximations do not simultaneously support…

We scrutinize the accuracy of the pseudopotential approximation in density-functional theory (DFT) calculations of surfaces by systematically comparing to results obtained within a full-potential setup. As model system we choose the CO…

The zero-range potential approach is extended for the description of situations where two-body scattering is resonant in arbitrary partial waves. The formalism generalizes the Fermi pseudopotential which can be used only for s-wave broad…