Related papers: An ab-initio converse NMR approach for pseudopoten…
In this paper, we present a novel method to compute an explicit formula for the inverse of the confluent Vandermonde matrices. Our proposed results may have many interesting perspectives in diverse areas of mathematics and natural sciences,…
Reverse Monte Carlo modeling of liquid water, based on one neutron and one X-ray diffraction data set, applying also the most popular interatomic potential for water, SPC/E, has been performed. The strictly rigid geometry of SPC/E water…
We formalized the nuclear mass problem in the inverse problem framework. This approach allows us to infer the underlying model parameters from experimental observation, rather than to predict the observations from the model parameters. The…
We review some recent results on recursion relations which help evaluating arbitrary non-diagonal, radial hydrogenic matrix elements of $r^\lambda$ and of $\beta r^\lambda$ ($\beta$ a Dirac matrix) derived in the context of Dirac…
By adding a non-linear core correction to the well established Dual Space Gaussian type pseudopotentials for the chemical elements up to the third period, we construct improved pseudopotentials for the Perdew Burke Ernzerhof (PBE)…
We consider parameterized variational inverse problems that are constrained by partial differential equations (PDEs). We seek to efficiently compute the solution of the inverse problem when auxiliary model parameters, which appear in the…
In this paper, we have established a new framework of truncated inverse sampling for estimating mean values of non-negative random variables such as binomial, Poisson, hyper-geometrical, and bounded variables. We have derived explicit…
Permutationally invariant polynomial (PIP) regression has been used to obtain machine-learned (ML) potential energy surfaces, including analytical gradients, for many molecules and chemical reactions. Recently, the approach has been…
We develop an approach to use nanostructured plasmonic materials as a non-magnetic negative-refractive index system at optical and near-infrared frequencies. In contrast to conventional negative refraction materials, our design does not…
We report smooth relativistic Hartree-Fock pseudopotentials (also known as averaged relativistic effective potentials or AREPs) and spin-orbit operators for the atoms H to Ba and Lu to Hg. We remove the unphysical extremely non-local…
A new approach for describing the effective electronic states of "atoms in compounds" to study the properties of molecules and condensed matter which are circumscribed by the operators heavily concentrated in atomic cores is proposed. Among…
The transcorrelated (TC) method performs a similarity transformation on the electronic Schr\"odinger equation via Jastrow factorization of the wave function. This has demonstrated significant advancements in computational electronic…
The Moore-Penrose algorithm provides a generalized notion of an inverse, applicable to degenerate matrices. In this paper, we introduce a covariant extension of the Moore-Penrose method that permits to deal with general relativity involving…
We review our recent results on pseudo-hermitian random matrix theory which were hitherto presented in various conferences and talks. (Detailed accounts of our work will appear soon in separate publications.) Following an introduction of…
We theoretically explore the notion of nonreciprocal near-zone manipulation of electromagnetic fields within subwavelength plasmonic nanostructures embedded in magneto-optical materials. We derive an analytical model predicting a strong,…
Using the concept of self-decomposable subordinators introduced in Gardini et al. [11], we build a new bivariate Normal Inverse Gaussian process that can capture stochastic delays. In addition, we also develop a novel path simulation scheme…
We have implemented the single-site density matrix renormalization group algorithm for the variational optimization of SU(2) \times U(1) (spin and particle number) invariant matrix product states for general spin and particle number…
For quantitative seismic imaging, iterative least-squares reverse time migration is the recommended approach. The existence of an inverse of the forward modelling operator would considerably reduce the number of required iterations. In the…
Forward and inverse models are used throughout different engineering fields to predict and understand the behaviour of systems and to find parameters from a set of observations. These models use root-finding and minimisation techniques…
This paper is concerned with the inverse problem to recover a compactly supported Schr{\"o}dinger potential given the differential scattering cross section, i.e. the modulus, but not the phase of the scattering amplitude. To compensate for…