Related papers: Separable Dual Space Gaussian Pseudo-potentials
A collection of algorithms is described for numerically computing with smooth functions defined on the unit sphere. Functions are approximated to essentially machine precision by using a structure-preserving iterative variant of Gaussian…
A method is developed for generating pseudopotentials for use in correlated-electron calculations. The paradigms of shape and energy consistency are combined and defined in terms of correlated-electron wave-functions. The resulting energy…
We present a plane-wave ultrasoft pseudopotential implementation of first-principle molecular dynamics, which is well suited to model large molecular systems containing transition metal centers. We describe an efficient strategy for…
A method to upsample insufficiently sampled experimental time series of pseudo-periodic signals is proposed. The result is an estimate of the pseudo-periodic cycle underlying the signal. This hypersampling requires a sufficiently sampled…
We present a general method of constructing \textit{in-situ} pseodopotentials from first principles, all-electron, full-potential electronic structure calculations of a solid. The method is applied to bcc Na, at equilibrium volume. The…
Motivated by a large ground-level ozone dataset, we propose a new computationally efficient additive approximate Gaussian process. The proposed method incorporates a computational-complexity-reduction method and a separable covariance…
We introduce two new classes of pseudo-differential operators on open curves. They correspond via a change of variables to subclasses of the periodic pseudo-differential operators, which respectively stabilize even and odd functions. The…
We present a spectrally accurate, efficient FFT-based method for the three-dimensional free-space Poisson equation with smooth, compactly supported sources. The method adopts a super-potential formulation: we first compute the convolution…
Pseudospectral numerical schemes for solving the Dirac equation in general static curved space are derived using a pseudodifferential representation of the Dirac equation along with a simple Fourier-basis technique. Owing to the presence of…
We present an approach based on density-functional theory for the calculation of fundamental gaps of both finite and periodic two-dimensional (2D) electronic systems. The computational cost of our approach is comparable to that of total…
Developing reliable pseudopotentials for orbital-free density functional theory (OF-DFT), especially for transition metals, remains a significant challenge. In this study, we provide a theoretical framework for analyzing pseudization…
Despite the enormous success and popularity of density-functional theory, systematic verification and validation studies are still limited in number and scope. Here, we propose a protocol to test publicly available pseudopotential…
We consider pseudodifferential operators on functions on $\R^{n+1}$ which commute with the Euler operator, and can thus be restricted to spaces of functions homogeneous of some given degree. Their symbols can be regarded as functions on a…
A new class of renormalizable gauges is introduced that is particularly well suited to compute effective potentials in spontaneously broken gauge theories. It allows one to keep free gauge parameters when computing the effective potential…
The Semiempirical Pseudopotential Method (SEPM) has emerged as a valuable tool for accurately determining band structures, especially in the realm of low-dimensional materials. SEPM operates by utilizing atomic pseudopotentials, which are…
We present an optimization algorithm to construct pseudopotentials and use it to generate a set of Optimized Norm-Conserving Vanderbilt (ONCV) pseudopotentials for elements up to Z=83 (Bi) (excluding Lanthanides). We introduce a quality…
The quasipotential function allows for comprehension and prediction of the escape mechanisms from metastable states in nonlinear dynamical systems. This function acts as a natural extension of the potential function for non-gradient systems…
We present for the first time the second-order corrections of pseudo-scalar($A$) Higgs decay to three parton to higher orders in the dimensional regulator. We compute the one and two-loop amplitudes for processes, $A\to ggg$ and $A\to…
This paper studies the achievable rate region of the two-user single-input-single-output (SISO) Gaussian interference channel, when the improper Gaussian signaling is applied. Under the assumption that the interference is treated as…
To strike a balance between modeling accuracy and computational efficiency for simulations of ultrasound waves in soft tissues, we derive a pseudodifferential factorization of the wave operator with fractional attenuation. This…