Computing excited states of molecules using normalizing flows

no code implementations • 31 Aug 2023 • Yahya Saleh, Álvaro Fernández Corral, Armin Iske, Jochen Küpper, Andrey Yachmenev

We present a new nonlinear variational framework for simultaneously computing ground and excited states of quantum systems.

Unsupervised learning approaches to characterize heterogeneous samples using X-ray single particle imaging

no code implementations • 13 Sep 2021 • Yulong Zhuang, Salah Awel, Anton Barty, Richard Bean, Johan Bielecki, Martin Bergemann, Benedikt J. Daurer, Tomas Ekeberg, Armando D. Estillore, Hans Fangohr, Klaus Giewekemeyer, Mark S. Hunter, Mikhail Karnevskiy, Richard A. Kirian, Henry Kirkwood, Yoonhee Kim, Jayanath Koliyadu, Holger Lange, Romain Letrun, Jannik Lübke, Abhishek Mall, Thomas Michelat, Andrew J. Morgan, Nils Roth, Amit K. Samanta, Tokushi Sato, Zhou Shen, Marcin Sikorski, Florian Schulz, John C. H. Spence, Patrik Vagovic, Tamme Wollweber, Lena Worbs, P. Lourdu Xavier, Oleksandr Yefanov, Filipe R. N. C. Maia, Daniel A. Horke, Jochen Küpper, N. Duane Loh, Adrian P. Mancuso, Henry N. Chapman, Kartik Ayyer

One of the outstanding analytical problems in X-ray single particle imaging (SPI) is the classification of structural heterogeneity, which is especially difficult given the low signal-to-noise ratios of individual patterns and that even identical objects can yield patterns that vary greatly when orientation is taken into consideration.

CMInject: Python framework for the numerical simulation of nanoparticle injection pipelines

no code implementations • 11 Feb 2021 • Simon Welker, Muhamed Amin, Jochen Küpper

CMInject simulates nanoparticle injection experiments of particles with diameters in the micrometer to nanometer-regime, e. g., for single-particle-imaging experiments.

Computational Physics Fluid Dynamics Instrumentation and Detectors

Spatially-controlled complex molecules and their applications

1 code implementation • 21 May 2015 • Yuan-Pin Chang, Daniel A. Horke, Sebastian Trippel, Jochen Küpper

The understanding of molecular structure and function is at the very heart of the chemical and molecular sciences.

Chemical Physics Atomic and Molecular Clusters Quantum Physics

CMISTARK: Python package for the Stark-effect calculation and symmetry classification of linear, symmetric and asymmetric top wavefunctions in dc electric fields

2 code implementations • 19 Aug 2013 • Yuan-Pin Chang, Frank Filsinger, Boris G. Sartakov, Jochen Küpper

The Controlled Molecule Imaging group (CMI) at the Center for Free Electron Laser Science (CFEL) has developed the CMIstark software to calculate, view, and analyze the energy levels of adiabatic Stark energy curves of linear, symmetric top and asymmetric top molecules.

Atomic and Molecular Clusters Chemical Physics