相关论文: Minimally-corrected partial atomic charges for non…
Motivated by the need for less destructive imaging of nanostructures, we pursue point-source in-line holography (also known as point projection microscopy, or PPM) with very low energy electrons (-100 eV). This technique exploits the recent…
In this paper we propose a modified cross correlation method to align images from the same class in single-particle electron microscopy of highly non-spherical structures. In this new method, First we coarsely align projection images, and…
A double-atom partitioning of the molecular one-electron density matrix is used to describe atoms and bonds. All calculations are performed in Hilbert space. The concept of atomic weight functions (familiar from Hirshfeld analysis of the…
A variational method is used to derive a self-consistent macro-particle model for relativistic electromagnetic kinetic plasma simulations. Extending earlier work [E. G. Evstatiev and B. A. Shadwick, J. Comput. Phys., vol. 245, pp. 376-398,…
Precise calculations of core properties in heavy-atom systems which are described by the operators heavily concentrated in atomic cores, like to hyperfine structure and P,T-parity nonconservation effects, usually require accounting for…
We calculate at two-loop order in chiral perturbation theory the electromagnetic corrections to the dominant two-pion exchange nucleon-nucleon interaction that is generated by the isoscalar $\pi N$ contact-vertex proportional to the large…
We review various effective potential methods which have been useful to compute the Higgs mass spectrum and couplings of the minimal supersymmetric standard model. We compare results where all-loop next-to-leading-log corrections are…
In many applications that require matrix solutions of minimal rank, the underlying cost function is non-convex leading to an intractable, NP-hard optimization problem. Consequently, the convex nuclear norm is frequently used as a surrogate…
In many applications that require matrix solutions of minimal rank, the underlying cost function is non-convex leading to an intractable, NP-hard optimization problem. Consequently, the convex nuclear norm is frequently used as a surrogate…
Energy-energy correlators (EECs), which are energy-weighted cross-sections of particle pairs, offer incisive probes into QCD dynamics, across the full scale of jet evolution, by separating energy scales in the jet fragmentation through the…
Polarization-adjusted convolutional (PAC) codes combine the polar and convolutional transformations to enhance the distance properties of polar codes. They offer a performance very close to the finite length information-theoretic bounds for…
A procedure has been developed for the charge, mass and energy calibration of ions produced in nuclear heavy ion reactions. The charge and mass identification are based on a $\Delta$E-E technique. A computer code determines the conversion…
This paper introduces a novel numerical method for the inverse problem of electroencephalography(EEG). We pose the inverse EEG problem as an optimal control (OC) problem for Poisson's equation. The optimality conditions lead to a…
New stochastic approaches for the computation of electronic excitations are developed within the many-body perturbation theory. Three approximations to the electronic self-energy are considered: $G_0W_0$, $G_0W_0^tc$, and…
Three-dimensional charge density maps computed by first-principles methods provide information about atom positions and the bonds between them, data which is particularly valuable when trying to understand the properties of point defects,…
Attribute-efficient PAC learning of sparse halfspaces has been a fundamental problem in machine learning theory. In recent years, machine learning algorithms are faced with prevalent data corruptions or even malicious attacks. It is of…
An attempt is made to bypass spectral analysis and fit internal coordinates of radicals directly to experimental liquid- and solid-state electron spin resonance (ESR) spectra. We take advantage of the recently introduced large-scale spin…
The semi-empirical Pariser-Parr-Pople (PPP) Hamiltonian is reviewed for its ability to provide a minimal model of the chemistry of conjugated $\pi$-electron systems, and its current applications and limitations are discussed. From its…
Deterministically solving charged particle transport problems at a sufficient spatial and angular resolution is often prohibitively expensive, especially due to their highly forward peaked scattering. We propose a model order reduction…
We study the Electrical Impedance Tomography Bayesian inverse problem for recovering the conductivity given noisy measurements of the voltage on some boundary surface electrodes. The uncertain conductivity depends linearly on a countable…