Webpages tagged with «quantum dynamics»

Is it possible to observe positron-matter complexes before positron-electron annihilation? In a new paper published in The Journal of Chemical Physics by Hylleraas members Einar Aurbakken, Håkon Emil Kristiansen, Simen Kvaal, and Thomas Bondo Pedersen along with Antoine Camper from the Department of Physics at UiO, theoretical simulations of photopositron spectra predict that the answer is yes!

The recent paper on Chemical Interpretation of Time-Dependent Coupled-Cluster Theory by Aparna Krishnan and Daniel Crawford (Virginia Tech), Ben Peyton (Michigan State University) and Hylleraas members Håkon Emil Kristiansen and Thomas Bondo Pedersen has been selected ACS Editors’ Choice.

In close collaboration with Aparna Krishnan and Daniel Crawford at Virginia Tech and Ben Peyton at Michigan State University in the US, Håkon Emil Kristiansen and Thomas Bondo Pedersen published a paper on an orbital-level interpretation of correlated many-electron dynamics induced by ultrashort laser pulses. The paper is published in the Journal of Physical Chemistry A as part of the special issue “John F. Stanton Memorial Issue”.

Thomas Bondo Pedersen presented recent research on making chemical sense of coupled-cluster dynamics at the workshop “New Developments in Coupled-Cluster Theory” in Telluride, Colorado, USA.

This summer Professor of theoretical Chemistry, Ludwik Adamowicz, takes a break from the hot summer in Arizona to work with Professor Thomas Bondo Pedersen and Professor Simen Kvaal at Hylleraas Centre at University of Oslo.

Simon Elias Schrader, Håkon Emil Kristiansen, Thomas Bondo Pedersen, and Simen Kvaal demonstrate that Rothe’s method can be applied in conjunction with mean-field theories such as time-dependent density-functional theory to correctly simulate strong-field processes using time-dependent Gaussian basis functions.

In a new paper, it is demonstrated that superpositions of Gaussian wave packets can be propagated in a numerically stable manner, providing highly accurate results for the quantum dynamics of molecular systems driven by extreme laser pulses.

This spring Professor Ludwik Adamowicz will work with Professor Thomas Bondo Pedersen and Professor Simen Kvaal during his stay.

New publication by Simen Kvaal, Håkon Richard Fredheim, and Thomas Bondo Pedersen in collaboration with Mads Greisen Højlund at Aarhus University, Denmark. The paper is a study of the time-dependent bivariational principle (TD-BIVP), which is used to derive propagation schemes for many-electron systems, in particular time-dependent coupled-cluster theories. The authors also consider many popular coupled-cluster-based propagation schemes and place them into the context of the new analysis.

Rigorous mathematical methods are crucial for the success of computational chemistry and an important research theme at the Hylleraas Centre. At the famous Mathematisches Forschungsinsitut Oberwolfach in the Black Forest in Germany, Simen Kvaal, Andre Laestadius, and Thomas Bondo Pedersen presented ongoing research at the Hylleraas Centre.

In collaboration with Dr. Zhe Wang and Prof. T. Daniel Crawford at Virginia Tech, USA, Håkon Emil Kristiansen and Thomas Bondo Pedersen have published a new paper on highly accurate many-electron dynamics simulations using time-dependent coupled-cluster theory. 

Demonstrating that multidimensional explicitly correlated Gaussian wave packets can be used to capture complicated quantum dynamics, a new paper by Schrader, Pedersen, and Kvaal brings us a significant step closer to the long-standing goal of reliable simulations of intense-laser-induced molecular dynamics on the attosecond time scale without invoking the Born-Oppenheimer approximation.

Hylleraas members Oliver Bohle, Mihaly Csirik, Trygve Helgaker, Simen Kvaal, Thomas Bondo Pedersen, Simon Elias Schrader and Erik Tellgren presented their recent work at the at the workshop “Extensions and Foundations of Density-Functional Theory” at Oslo Metropolitan University. 

The adiabatic Born-Oppenheimer approximation permeates our fundamental understanding of chemistry but breaks down when molecules interact with attosecond laser pulses. In his seminar at the Department of Chemistry at Aarhus University, Thomas Bondo Pedersen outlined how researchers at the Hylleraas Centre are tackling this challenge.

In a new paper published in The Journal of Chemical Physics, Hylleraas members present a highly adaptive computational method for solving the time-dependent Schrödinger equation of a hydrogenic electron exposed to strong laser fields.

Special attention was paid to the major computational and theoretical challenges associated with laser-induced ionization processes and high-harmonic generation.

Hylleraas members presented their recent work on laser-driven atomic and molecular quantum dynamics. 

While visiting ETH Zürich as the external opponent at the doctoral defence of Robin Feldmann from the research group of Prof. Markus Reiher, Thomas Bondo Pedersen gave an Institute Seminar June 19th on recent research results from RT1.