Highlights with ‘spectroscopy’

AMS2023 Webinar series (spring)

Following the spring and fall AMS2022 webinars (see also the AMS2022 webinar playlist), we are organizing a new series of webinars this spring with experts on a range of different topics presenting theory, relevant applications,...

AMS2023 New Release Webinar

Register for our FREE AMS2023 Released: New features Webinar! Learn about: Next Wednesday, May 17th, 2023, 15:00 CEST, with our Product Manager Matti Hellström. Register at: https://attendee.gotowebinar.com/register/4341128523549974617 Or subscribe below to get a personal invitation...

L-Edge X-Ray spectrum NEXAFS (video and new tutorial)

SCM’s expert Erik van Lenthe demonstrates how to calculate X-ray absorption spectra with ADF. Erik walks you through the simulation of core excitations with ADF, including spin-orbit coupling, TDDFT and the fast transition potential method....

XPS: Predicting core Ionization Potentials with ADF (video tip of the week, new tutorial)

In this video tip of the week, Ole demonstrates how to calculate core Ionization Potentials as probed in X-ray photoemission spectroscopy. The video is based on the new step-by-step tutorial Core Ionization Potentials (XPS) of...

Photonically active bowtie nanoassemblies with chirality continuum

In a recent study published in the journal Nature, Dr. Prashant Kumar, in the group of Prof. Kotov at the University of Michigan (USA), reports on bowtie nanostructured microparticles with a chemical structure displaying chirality...

Substituent Screening with PLAMS (video tip of the week, new tutorial)

In this video tip of the week, Ole combines two workflows from the PLAMS manual for a quick example of automatic substituent screening with successive filtering by TD-DFT excitation energies.

Much faster vibrational spectra with Mode Refinement (video tip of the week)

In this video tip of the week, Ole demonstrates how the mode refinement in AMS can save you a lot of compute time when calculating vibrational spectra.

Large-scale self-consistent GW-Bethe-Salpeter-Equation calculations in ADF

The GW-Bethe-Salpeter Equation (BSE) (GW-BSE for short) is a state-of-the-art approach to calculate low-lying vertical excited states of molecular systems. Compared to Time-Dependent Density Functional Theory (TDDFT), it offers major improvements in the description of charge-transfer...

A new auxiliary basis set for (almost) all the elements of the periodic table optimized for accurate and fast TDDFT calculations

Recently, a new algorithm, polTDDFT, to solve the TDDFT equations for large systems has been proposed and implemented in ADF [1]. PolTDDFT is a valid alternative to the Casida – Davidson approach when a very...

AMS2022 Webinar series (fall)

Following the spring series of AMS2022 webinars (see also the AMS2022 webinar playlist), we are organizing a new series of webinars this fall. We will again have experts on a range of different topics presenting...