Zobrazeno 1 - 10
of 2 447
pro vyhledávání: '"Pedersen, Thomas"'
In a previous publication [J. Chem. Phys., 161, 044105 (2024)], it has been shown that Rothe's method can be used to solve the time-dependent Schr\"odinger equation (TDSE) for the hydrogen atom in a strong laser field using time-dependent Gaussian wa
Externí odkaz:
http://arxiv.org/abs/2411.05459
We introduce a simple definition of the weight of any given Slater determinant in the coupled-cluster state, namely as the expectation value of the projection operator onto that determinant. The definition can be applied to any coupled-cluster formul
Externí odkaz:
http://arxiv.org/abs/2411.00690
Real-time propagation methods for chemistry and physics are invariably formulated using variational techniques. The time-dependent bivariational principle (TD-BIVP) is known to be the proper framework for coupled-cluster type methods, and is here stu
Externí odkaz:
http://arxiv.org/abs/2410.24192
The formalism of real-time (RT) methods has been well-established during recent years, while no inclusion beyond the double excitation has been discussed. In this article, we introduce an implementation of real-time coupled cluster singles, doubles a
Externí odkaz:
http://arxiv.org/abs/2407.18947
Autor:
Christensen, Lena Todnem Bach, Straadt, Dikte, Vassis, Stratos, Lillelund, Christian Marius, Stoustrup, Peter Bangsgaard, Pauwels, Ruben, Pedersen, Thomas Klit, Pedersen, Christian Fischer
Juvenile idiopathic arthritis (JIA) is the most common rheumatic disease during childhood and adolescence. The temporomandibular joints (TMJ) are among the most frequently affected joints in patients with JIA, and mandibular growth is especially vuln
Externí odkaz:
http://arxiv.org/abs/2405.01617
Recent advances in attosecond science have made it increasingly important to develop stable, reliable and accurate algorithms and methods to model the time evolution of atoms and molecules in intense laser fields. A key process in attosecond science
Externí odkaz:
http://arxiv.org/abs/2404.07699
The assumptions underpinning the adiabatic Born-Oppenheimer (BO) approximation are broken for molecules interacting with attosecond laser pulses, which generate complicated coupled electronic-nuclear wavepackets that generally will have components of
Externí odkaz:
http://arxiv.org/abs/2401.11926
Autor:
Ofstad, Benedicte Sverdrup, Wibowo-Teale, Meilani, Kristiansen, Håkon Emil, Aurbakken, Einar, Kitsaras, Marios Petros, Schøyen, Øyvind Sigmundson, Hauge, Eirill, Kvaal, Simen, Stopkowicz, Stella, Wibowo-Teale, Andrew M., Pedersen, Thomas Bondo
We present a numerical approach to magnetic optical rotation based on real-time time-dependent electronic-structure theory. Not relying on perturbation expansions in the magnetic-field strength, the formulation allows us to test the range of validity
Externí odkaz:
http://arxiv.org/abs/2308.06003
Autor:
Aurbakken, Einar, Ofstad, Benedicte Sverdrup, Kristiansen, Håkon Emil, Schøyen, Øyvind Sigmundson, Kvaal, Simen, Sørensen, Lasse Kragh, Lindh, Roland, Pedersen, Thomas Bondo
Based on the work done by an electromagnetic field on an atomic or molecular electronic system, a general gauge invariant formulation of transient absorption spectroscopy is presented within the semi-classical approximation. Avoiding multipole expans
Externí odkaz:
http://arxiv.org/abs/2307.02519
Autor:
Hauge, Eirill, Kristiansen, Håkon Emil, Konecny, Lukas, Kadek, Marius, Repisky, Michal, Pedersen, Thomas Bondo
We present a novel function fitting method for approximating the propagation of the time-dependent electric dipole moment from real-time electronic structure calculations. Real-time calculations of the electronic absorption spectrum require discrete
Externí odkaz:
http://arxiv.org/abs/2307.01511