Gauge origin independence in finite basis sets and perturbation theory
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In this paper, it was shown that the erroneous conclusion for the lack of gauge origin independence in the length gauge stems from not transforming the magnetic terms in the multipole expansion leading to the use of a mixed gauge.About:
This article is published in Chemical Physics Letters.The article was published on 2017-09-01 and is currently open access. It has received 17 citations till now. The article focuses on the topics: Hamiltonian lattice gauge theory & Supersymmetric gauge theory.read more
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OpenMolcas : From Source Code to Insight
Ignacio Fdez. Galván,Morgane Vacher,Ali Alavi,Celestino Angeli,Francesco Aquilante,Jochen Autschbach,Jie J. Bao,Sergey I. Bokarev,Nikolay A. Bogdanov,Rebecca K. Carlson,Liviu F. Chibotaru,Joel Creutzberg,Joel Creutzberg,Nikesh S. Dattani,Mickaël G. Delcey,Sijia S. Dong,Andreas Dreuw,Leon Freitag,Luis Manuel Frutos,Laura Gagliardi,Frédéric Gendron,Angelo Giussani,Angelo Giussani,Leticia González,Gilbert Grell,Meiyuan Guo,Chad E. Hoyer,Marcus Johansson,Sebastian Keller,Stefan Knecht,Goran Kovačević,Erik Källman,Giovanni Li Manni,Marcus Lundberg,Yingjin Ma,Sebastian Mai,João Pedro Malhado,Per-Åke Malmqvist,Philipp Marquetand,Stefanie A. Mewes,Stefanie A. Mewes,Jesper Norell,Massimo Olivucci,Massimo Olivucci,Massimo Olivucci,Markus Oppel,Quan Manh Phung,Kristine Pierloot,Felix Plasser,Markus Reiher,Andrew M. Sand,Igor Schapiro,Prachi Sharma,Christopher J. Stein,Lasse Kragh Sørensen,Donald G. Truhlar,Mihkel Ugandi,Liviu Ungur,Alessio Valentini,Steven Vancoillie,Valera Veryazov,Oskar Weser,Tomasz Adam Wesolowski,Per-Olof Widmark,Sebastian Wouters,Alexander Zech,J. Patrick Zobel,Roland Lindh +67 more
TL;DR: The OpenMolcas environment is described and features unique to simulations of spectroscopic and magnetic phenomena such as the exact semiclassical description of the interaction between light and matter, various X-ray processes, magnetic circular dichroism and properties are described.
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Simulating X-ray Spectroscopies and Calculating Core-Excited States of Molecules
Patrick Norman,Andreas Dreuw +1 more
TL;DR: An overview is given of the major developments made in electronic-structure theory for the purpose of simulating advanced X-ray spectroscopies, covering methods based on density-functional theory as well as wave function theory.
Quantum-Electrodynamical Corrections to the Fine Structure of Helium.
TL;DR: In this article, order α6mc2 corrections to the fine structure splitting of the He4 atom were investigated based on the covariant Bethe-Salpeter equation including external potential to take account of the nuclear Coulomb field.
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Nuclear dynamics in resonant inelastic X-ray scattering and X-ray absorption of methanol
Vinícius Vaz da Cruz,Nina Ignatova,Rafael C. Couto,Daniil A Fedotov,Dirk R. Rehn,Viktoriia Savchenko,Patrick Norman,Hans Ågren,Sergey Polyutov,Johannes Niskanen,Sebastian Eckert,Raphael M. Jay,Mattis Fondell,Thorsten Schmitt,Annette Pietzsch,Alexander Föhlisch,Faris Gel'mukhanov,Michael Odelius,Victor Kimberg +18 more
TL;DR: It is shown that multimode nuclear dynamics is of crucial importance for explaining the available experimental XAS and RixS spectra and predicts the splitting of the 2a″ RIXS peak to be due to an interplay between molecular and pseudo-atomic features arising in the course of transitions between dissociative core- and valence-excited states.
Journal ArticleDOI
The carbon and oxygen K-edge NEXAFS spectra of CO+
Rafael C. Couto,Ludvig Kjellsson,Ludvig Kjellsson,Hans Ågren,Hans Ågren,Hans Ågren,Vincenzo Carravetta,Stacey L. Sorensen,Markus Kubin,Christine Bülow,Martin Timm,V. Zamudio-Bayer,Bernd von Issendorff,J. Tobias Lau,J. Tobias Lau,Johan Söderström,Jan-Erik Rubensson,Rebecka Lindblad,Rebecka Lindblad,Rebecka Lindblad +19 more
TL;DR: These parts, none of which has correspondence in NEXAFS spectra of neutral molecules, are dictated by the localization of the singly occupied 5σ orbital, adding a dimension of chemistry to the ionic NexAFS technique.
References
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Note on an Approximation Treatment for Many-Electron Systems
Chr. Møller,Milton S. Plesset +1 more
TL;DR: In this article, a perturbation theory for treating a system of n electrons in which the Hartree-Fock solution appears as the zero-order approximation was developed, and it was shown by this development that the first order correction for the energy and the charge density of the system is zero.
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Second-order perturbation theory with a complete active space self-consistent field reference function.
TL;DR: In this paper, the Fock-type one-electron operator was extended by allowing the zeroth-order Hamiltonian to have nonzero elements also in nondiagonal matrix blocks.
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Second-order perturbation theory with a CASSCF reference function
TL;DR: In this article, the second-order perturbation theory based on a CASSCF reference state is derived and implemented, where the first-order wave function includes the full space of interacting states and the zeroth-order Hamiltonian reduces to the MOller-Plesset Hamiltonian for a closed shell reference state.
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Quantum electrodynamical corrections to the fine structure of helium
Marvin Douglas,Norman M. Kroll +1 more
TL;DR: In this article, order α6mc2 corrections to the fine structure splitting of the He4 atom were investigated based on the covariant Bethe-Salpeter equation including external potential to take account of the nuclear Coulomb field.
Journal ArticleDOI
Gaussian basis sets for use in correlated molecular calculations. IX. The atoms gallium through krypton
TL;DR: In this paper, correlation consistent and augmented correlation consistent basis sets for the third row main group atoms gallium through krypton were determined for the gallium atom, and the results showed good convergence to an apparent complete basis set limit.