Attosecond electron dynamics in molecules

M Nisoli, P Decleva, F Calegari, A Palacios… - Chemical …, 2017 - ACS Publications
Advances in attosecond science have led to a wealth of important discoveries in atomic,
molecular, and solid-state physics and are progressively directing their footsteps toward …

Accuracy and interpretability: The devil and the holy grail. New routes across old boundaries in computational spectroscopy

C Puzzarini, J Bloino, N Tasinato, V Barone - Chemical reviews, 2019 - ACS Publications
The past decade has witnessed an increasing interaction between experiment and theory in
the field of molecular spectroscopy. On the computational side, ongoing developments of …

Time‐dependent coupled‐cluster theory

B Sverdrup Ofstad, E Aurbakken… - Wiley …, 2023 - Wiley Online Library
Recent years have witnessed an increasing interest in time‐dependent coupled‐cluster
(TDCC) theory for simulating laser‐driven electronic dynamics in atoms and molecules, and …

Electron–molecule collision calculations using the R-matrix method

J Tennyson - Physics Reports, 2010 - Elsevier
The R-matrix method is an embedding procedure which is based on the division of space
into an inner region where the physics is complicated and an outer region for which greatly …

UKRmol+: A suite for modelling electronic processes in molecules interacting with electrons, positrons and photons using the R-matrix method

Z Mašín, J Benda, JD Gorfinkiel, AG Harvey… - Computer Physics …, 2020 - Elsevier
UKRmol+ is a new implementation of the time-independent UK R-matrix electron–molecule
scattering code. Key features of the implementation are the use of quantum chemistry codes …

Dual kinetic balance approach to basis-set expansions for the Dirac equation

VM Shabaev, II Tupitsyn, VA Yerokhin, G Plunien… - Physical review …, 2004 - APS
A new approach to finite basis sets for the Dirac equation is developed. It does not involve
spurious states and improves the convergence properties of basis-set calculations …

Angular dependence of photoemission time delay in helium

S Heuser, Á Jiménez Galán, C Cirelli, C Marante… - Physical Review A, 2016 - APS
Time delays of electrons emitted from an isotropic initial state with the absorption of a single
photon and leaving behind an isotropic ion are angle independent. Using an interferometric …

BSR: B-spline atomic R-matrix codes

O Zatsarinny - Computer physics communications, 2006 - Elsevier
BSR is a general program to calculate atomic continuum processes using the B-spline R-
matrix method, including electron–atom and electron–ion scattering, and radiative …

Solving the three-body Coulomb breakup problem using exterior complex scaling

CW McCurdy, M Baertschy… - Journal of Physics B …, 2004 - iopscience.iop.org
Electron-impact ionization of the hydrogen atom is the prototypical three-body Coulomb
breakup problem in quantum mechanics. The combination of subtle correlation effects and …

Qprop: A Schrödinger-solver for intense laser–atom interaction

D Bauer, P Koval - Computer physics communications, 2006 - Elsevier
The Qprop package is presented. Qprop has been developed to study laser–atom
interaction in the nonperturbative regime where nonlinear phenomena such as above …