U.S. flag

An official website of the United States government

Official websites use .gov
A .gov website belongs to an official government organization in the United States.

Secure .gov websites use HTTPS
A lock ( ) or https:// means you’ve safely connected to the .gov website. Share sensitive information only on official, secure websites.

Search Publications by: Barry I. Schneider (Fed)

Search Title, Abstract, Conference, Citation, Keyword or Author
Displaying 1 - 25 of 26

ASTRA: a Transition-Density-Matrix Approach to Molecular Ionization

November 3, 2023
Author(s)
Luca Argenti, Juan Martin Randazzo, carlos maranthe, Jeppe Olsen, Siddhartha Chattopadhyay, Barry I. Schneider
We describe ASTRA (AttoSecond TRAnsitions), a new close-coupling approach to molecular ionization that uses many-body transition density matrices between ionic states with arbitrary spin and symmetry, in combination with hybrid integrals between Gaussian

Simulation For All: The Atomic, Molecular, and Optical Science Gateway

June 1, 2023
Author(s)
kathryn hamilton, klaus bartschat, nicolas douguet, sudhakar pamidighantam, robert lucchese, Barry I. Schneider
A challenge facing the Atomic, \hboxMolecular}, and Optical Science (AMOS) community is the lack of a coordinated approach to using and sharing the computational tools and data that have grown organically in the theoretical community. The Atomic, Molecular

Complete collision data set for electrons scattering on molecular hydrogen and its isotopologues: IV. Vibrationally-resolved ionization of the ground and excited electronic states.

January 31, 2023
Author(s)
Yuri Ralchenko, Barry I. Schneider, Liam Scarlett, Eric Jong, Igor Bray, Starsha Odelia, Mark Zammit, Dmitry Fursa
We present a comprehensive set of vibrationally-resolved cross sections for electron-impact ionization of molecular hydrogen and its isotopologues (H2, D2, T2, HD, HT, and DT) in both the ground and excited electronic states. We apply the adiabatic-nuclei

Convergent close-coupling calculations of electron scattering on HeH+

October 31, 2022
Author(s)
Barry I. Schneider
We use the molecular convergent close-coupling (MCCC) method to perform calculations of 10–1000 eV electron scattering on the ground state of HeH+. Cross sections are presented for excitation of the n = 2−3 singlet and triplet states (where n is the united

Graph Convolutional Neural Network Applied to the Prediction of Normal Boiling Point

February 4, 2022
Author(s)
Chen Qu, Anthony J. Kearsley, Barry I. Schneider, Walid Keyrouz, Thomas C. Allison
In this article, we describe training and validation of a machine learning model for the prediction of organic compound normal boiling points. Data are drawn from the experimental literature as captured in the NIST Thermodynamics Research Center (TRC)

A Two-Channel R-Matrix Analysis of Magnetic Field Induced Feshbach Resonances

October 12, 2021
Author(s)
N Nygaard, Barry I. Schneider, Paul S. Julienne
A Feshbach resonance arises in cold atom scattering due to the complex interplay between several coupled channels. However, the essential physics of the resonance may be encapsulated in a simplified model consisting of just two coupled channels. In this

A Multi-Center Quadrature Scheme for the Molecular Continuum

June 1, 2021
Author(s)
Barry I. Schneider, Heman Gharibnejad, nicholas douguet, Luca Argenti, Jeppe Olsen
A common way to evaluate electronic integrals for polyatomic molecules is to use Becke's partitioning scheme [\colorblue}J. Chem. Phys. \bf 88}, 2547 (1988)}] in conjunction with multi- center grids of comparable size. Becke's scheme, however, is efficient

A Science Gateway for Atomic and Molecular Physics

January 7, 2020
Author(s)
Barry I. Schneider, Klaus Bartschat, Oleg Zatsarinny, Igor Bray, Fernando Martin, Armin Scrinzi, Sudhakar Pamidighantam, Jonathan Tennyson, Jimena Gorfinkiel, Markus Klinker
We describe the creation of a new Atomic and Molecular Physics science gateway (AMPGateway). The gateway is designed to bring together a subset of the AMP community to work collectively to make their codes available and easier to use by the partners as

Numerical methods every atomic and molecular theorist should know

December 16, 2019
Author(s)
Barry I. Schneider, Heman Gharibnejad
This review article discusses a few theoretical and numerical approaches that have been successfully used to treat electron scattering and photoionization of atoms and molecules and the interaction of those systems with intense, short-pulse electromagnetic

Application of the Complex Kohn Variational Method to Attosecond Spectroscopy

August 6, 2018
Author(s)
Barry I. Schneider, Nicholas Douguet, Luca Argenti
The complex Kohn (CK) variational method is extended to compute light-driven electronic transitions between continuum wavefunctions in atomic and molecular systems. This development enables the study of multiphoton processes in the perturbative regime for

A Few Selected Contributions to electron and photon collisions with H_2+ and H_2

October 23, 2016
Author(s)
Barry I. Schneider, Lee A. Collins, klaus Bartschat, Xiaoxu Guan, Suxing Hu
We discuss a number of aspects regarding the physics of H_2+ nd H_2. This includes low-energy electron scattering processes and the interaction of both weak (perturbative) and strong (ultrafast/intense) electromagnetic radiation with those systems.

Time Propagation of Partial Differential Equations Using the Short Iterative Lanczos Method and Finite-Element Discrete Variable Representation: An Experiment Using the Intel Phi Coprocessors

July 15, 2016
Author(s)
Barry I. Schneider, klaus Bartschat, Xiaoxu Guan
The Short Iterative Lanczos (SIL) method has been combined with the Finite-Element Discrete Variable Representation (SIL-FEDVR) to yield a powerful approach to solving the time-dependent Schroedinger equation. It has been applied to the interaction of

The Protein Data Bank (PDB)

June 1, 2002
Author(s)
H M. Berman, T Battistuz, Talapady N. Bhat, W Bluhm, P E. Bourne, K Burkhardt, L Iype, Sanjay Jain, P Fagan, J Marvin, D Padilla, Veerasamy Ravichandran, Barry I. Schneider, N Thanki, H Weissig, J Westbrook, C Zardecki
The Protein Data Bank (PDB) is the single worldwide repository of structural data of biological macromolecules. This paper describes the goals of the PDB, the systems in place for data deposition and access, how to obtain further information, and near-term