Related papers: An ab-initio converse NMR approach for pseudopoten…
We present a version of the T-moves approach for treating nonlocal pseudopotentials in diffusion Monte Carlo which has much smaller time-step errors than the existing T-moves approaches, while at the same time preserving desirable features…
The last decade has seen the parallel emergence in computational neuroscience and machine learning of neural network structures which spread the input signal randomly to a higher dimensional space; perform a nonlinear activation; and then…
In our previous paper an effective algorithm for inverting polynomial automorphisms was proposed. We extend its application to the case of formal power series over a field of arbitrary characteristic and illustrate the proposed approach…
We introduce a new method to construct, within inverse-scattering theory, an energy-independent separable potential capable of reproducing exactly both phase shift and absorption over a predefined energy range. The approach relies on the…
We show that the energy of a perturbed system can be fully recovered from the unperturbed system's electron density. We derive an alchemical integral transform by parametrizing space in terms of transmutations, the chain rule and…
In this paper, we utilize the method in Dodson-Murphy [4] to establish the radial scattering result for the focusing nonlinear Schr\"odinger equation with inverse square potential $i\pa_tu-\la u=-|u|^{p-1}u$ in the energy space…
Recently, it has been proven [R. Soc. Open Sci. 1 (2014) 140124] that the continuous wavelet transform with non-admissible kernels (approximate wavelets) allows for an existence of the exact inverse transform. Here we consider the…
We propose partial measurements as a conceptual tool to understand how to operate with counterfactual claims in quantum physics. Indeed, unlike standard von Neumann measurements, partial measurements can be reversed probabilistically. We…
We present a method for the first-principles calculation of nuclear magnetic resonance (NMR) J-coupling in extended systems using state-of-the-art ultrasoft pseudopotentials and including scalar-relativistic effects. The use of ultrasoft…
We present a novel approach to the regression of quantum mechanical energies based on a scattering transform of an intermediate electron density representation. A scattering transform is a deep convolution network computed with a cascade of…
We present a generalized framework, renormalized density matrix downfolding (RDMD), to derive systematically improvable, highly accurate, and nonperturbative effective models from ab initio calculations. This framework moves beyond the…
An approximate inverse scattering method [7,8] has been used to construct separable potentials with the Laguerre form factors. As an application, we invert the phase shifts of proton-proton in the $^1S_0$ and $^3P_2-^3F_2$ channels and…
In this paper we describe how the density matrix renormalization group (DMRG) can be used for quantum chemical calculations for molecules, as an alternative to traditional methods, such as configuration interaction or coupled cluster…
Polar dielectric nanoresonators can support hybrid photon-phonon modes termed surface phonon polaritons with lengthscales below the diffraction limit. In the deep sub-wavelength regime the optical response of these systems was recently…
This paper develops an infinitesimal order of magnitude coupled with overflow technique that allows nonnumerical proofs of nondegenerate and degenerate inverse mapping theorems for mappings minimally regular at a point. This approach is…
A new method, based on the simulated annealing algorithm and aimed at the inverse problem in the analysis of intergalactic (interstellar) complex spectra of hydrogen and metal lines, is presented. We consider the process of line formation…
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…
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…
Transverse NMR relaxation in a macroscopic sample is shown to be extremely sensitive to the structure of mesoscopic magnetic susceptibility variations. Such a sensitivity is proposed as a novel kind of contrast in the NMR measurements. For…
In this short note, we prove a formula for the group inverse of a block matrix and consider the pseudo principal pivot transform expressed in terms of group inverses. Extensions of the usual principal pivot transform, where the usual…