Zobrazeno 1 - 10
of 268
pro vyhledávání: '"Saue, Trond"'
Autor:
Salman, Maen, Saue, Trond
Publikováno v:
Phys. Rev. A 108, 012808 - Published 13 July 2023
In this work, we propose an efficient and accurate computational method to evaluate the many-potential $\alpha\left(Z\alpha\right)^{n\ge3}$ vacuum polarization density of hydrogen-like atoms within the finite-basis approximation of the Dirac equation
Externí odkaz:
http://arxiv.org/abs/2304.09008
We report the implementation of effective QED potentials for all-electron 4-component relativistic molecular calculations using the DIRAC code. The potentials are also available for 2-component calculations, proper picture-change being mandatory. Spe
Externí odkaz:
http://arxiv.org/abs/2207.14101
Based on self-consistent field (SCF) atomic mean-field (amf) quantities, we present two simple, yet computationally efficient and numerically accurate matrix-algebraic approaches to correct both scalar-relativistic \textit{and} spin-orbit two-electro
Externí odkaz:
http://arxiv.org/abs/2204.03977
Autor:
Sunaga, Ayaki, Saue, Trond
Parity-violating energies $E_{PV}$ of the $H_2X_2$ X = O, S, Se, Te, Po) molecules are reported, calculated as analytical expectation values at the relativistic coupled-cluster singles-and-doubles (CCSD) level using property-optimized basis sets. Rad
Externí odkaz:
http://arxiv.org/abs/2107.00682
Autor:
Saue, Trond, Bast, Radovan, Gomes, Andre Severo Pereira, Jensen, Hans Jørgen Aagaard, Visscher, Lucas, Aucar, Ignacio Agustın, Di Remigio, Roberto, Dyall, Kenneth G., Eliav, Ephraim, Faßhauer, Elke, Fleig, Timo, Halbert, Loıc, Hedegård, Erik Donovan, Helmich-Paris, Benjamin, Iliaš, Miroslav, Jacob, Christoph R., Knecht, Stefan, Laerdahl, Jon K, Vidal, Marta L., Nayak, Malaya K, Olejniczak, Małgorzata, Olsen, Jógvan Magnus Haugaard, Pernpointner, Markus, Senjean, Bruno, Shee, Avijit, Sunaga, Ayaki, van Stralen, Joost N. P.
Publikováno v:
J. Chem. Phys. 152 (2020) 204104 (JCP Special Topic on Electronic Structure Software)
DIRAC is a freely distributed general-purpose program system for 1-, 2- and 4-component relativistic molecular calculations at the level of Hartree--Fock, Kohn--Sham (including range-separated theory), multiconfigurational self-consistent-field, mult
Externí odkaz:
http://arxiv.org/abs/2002.06121
Publikováno v:
J. Chem. Phys. 152 (2020) 184110
We present three schemes to go beyond the electric-dipole approximation in X-ray absorption spectroscopy calculations within a four-component relativistic framework. The first is based on the full semi-classical light-matter interaction operator, and
Externí odkaz:
http://arxiv.org/abs/2001.10738
Publikováno v:
J. Chem. Phys. 149, 174113 (2018)
We report in this paper an implementation of 4-component relativistic Hamiltonian based Equation-of-Motion Coupled-Cluster with singles and doubles (EOM-CCSD) theory for the calculation of ionization potential (IP), electron affinity (EA) and excitat
Externí odkaz:
http://arxiv.org/abs/1808.08205
Autor:
Saleh, Nidal, Bast, Radovan, Vanthuyne, Nicolas, Roussel, Christian, Saue, Trond, Darquié, Benoît, Crassous, Jeanne
Publikováno v:
Chirality 30, 147-156 (2018)
In our effort towards measuring the parity violation energy difference between two enantiomers, a simple chiral oxorhenium complex 5 bearing enantiopure 2-mercaptocyclohexan-1-ol has been prepared as a potential candidate species. Vibrational circula
Externí odkaz:
http://arxiv.org/abs/1803.02770
Publikováno v:
Journal of Chemical Physics; 5/14/2023, Vol. 158 Issue 18, p1-15, 15p
Autor:
Saleh, Nidal, Zrig, Samia, Roisnel, Thierry, Guy, Laure, Bast, Radovan, Saue, Trond, Darquié, Benoît, Crassous, Jeanne
Publikováno v:
Phys. Chem. Chem. Phys., 2013,15, 10952-10959
With their rich electronic, vibrational, rotational and hyperfine structure, molecular systems have the potential to play a decisive role in precision tests of fundamental physics. For example, electroweak nuclear interactions should cause small ener
Externí odkaz:
http://arxiv.org/abs/1507.08900