Related papers: An ab-initio converse NMR approach for pseudopoten…
Despite its fundamental importance and widespread use for assessing reaction success in organic chemistry, deducing chemical structures from nuclear magnetic resonance (NMR) measurements has remained largely manual and time consuming. To…
Porous carbonaceous materials have many important industrial applications including energy storage, water purification, and adsorption of volatile organic compounds. Most of their applications rely upon the adsorption of molecules or ions…
Inverse design represents a paradigm shift in the development of nanophotonic devices, where optimal geometries and materials are discovered by an algorithm rather than symmetry considerations or intuition. Here we present a very general…
Time-varying nanostructures allow us to control the spatial and temporal properties of light. The temporal modulation of the nanostructures constitutes an additional degree of freedom to control their scattering properties on demand and in…
In this short note, we prove some basic results on pseudo Schur complement and the pseudo principal pivot transform of a block matrix. Pseudo Schur complement and pseudo principal pivot ransform are extensions of the Schur complement and…
In its standard formulation, quantum backflow is a classically impossible phenomenon in which a free quantum particle in a positive-momentum state exhibits a negative probability current. Recently, Miller et al. [Quantum 5, 379 (2021)] have…
We present a zero-range pseudopotential applicable for all partial wave interactions between neutral atoms. For p- and d-waves we derive effective pseudopotentials, which are useful for problems involving anisotropic external potentials.…
We propose a novel numerical inversion algorithm for the coefficients of parabolic partial differential equations, based on model reduction. The study is motivated by the application of controlled source electromagnetic exploration, where…
Different variants of approximate inverse iteration like the locally optimal block preconditioned conjugate gradient method became in recent years increasingly popular for the solution of the large matrix eigenvalue problems arising from…
The advent of novel nonlinear materials has stirred unprecedented interest in exploring the use of temporal inhomogeneities to achieve novel forms of wave control, amidst the greater vision of engineering metamaterials across both space and…
The reversion of the time evolution of a quantum state can be achieved by changing the sign of the Hamiltonian as in the polarization echo experiment in NMR. In this work we describe an alternative mechanism inspired by the acoustic time…
Bernstein polynomials, long a staple of approximation theory and computational geometry, have also increasingly become of interest in finite element methods. Many fundamental problems in interpolation and approximation give rise to…
Hyperpolarized nuclear magnetic resonance and lab-on-a-chip microfluidics are two dynamic, but until recently quite distinct, fields of research. Recent developments in both areas increased their synergistic overlap. By microfluidic…
We find a new solution to calculate the orbital periastron advance of a test body subject to a central gravitational force field, for relativistic theories and models beyond Einstein. This analitycal formula has general validity that…
Quantum neural networks (QNNs) provide expressive probabilistic models by leveraging quantum superposition and entanglement, yet their practical training remains challenging due to highly oscillatory loss landscapes and noise inherent to…
First-principles calculations rely heavily on pseudopotentials, yet their impact on accuracy is hardly addressed. In this work, we show that most pseudopotentials to date introduce errors, which manifest themselves as errors of atomic…
The outer inverse of tensors plays increasingly significant roles in computational mathematics, numerical analysis, and other generalized inverses of tensors. In this paper, we compute outer inverses with prescribed ranges and kernels of a…
MNDO-based semiempirical methods in quantum chemistry have found widespread application in the modelling of large and complex systems. A method for the analytic evaluation of first and second derivatives of molecular properties against…
In this review, we describe the potentialities offered by the nuclear magnetic resonance (NMR) technique to explore at a microscopic level new quantum states of condensed matter induced by high magnetic fields. We focus on experiments…
We derive analytic expressions for the two-body matrix elements in finite spherical quantum Hall systems in terms of a general scalar interaction expressed as a sum over Legendre polynomials, and we derive the corresponding pair…