Search Results - "Sørensen, Lasse Kragh"

Four-Component Relativistic Coupled Cluster and Configuration Interaction Calculations on the Ground and Excited States of the RbYb Molecule by Sørensen, Lasse Kragh, Knecht, Stefan, Fleig, Timo, Marian, Christel M

“…We present high-level four-component coupled cluster and multireference configuration interaction calculations of potential energy curves, dipole moment,…”
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Efficient calculations of a large number of highly excited states for multiconfigurational wavefunctions by Delcey, Mickael G., Sørensen, Lasse Kragh, Vacher, Morgane, Couto, Rafael C., Lundberg, Marcus

“…Electronically excited states play important roles in many chemical reactions and spectroscopic techniques. In quantum chemistry, a common technique to solve…”
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Fingerprinting Electronic Structure of Heme Iron by Ab Initio Modeling of Metal L‑Edge X‑ray Absorption Spectra by Guo, Meiyuan, Källman, Erik, Pinjari, Rahul V, Couto, Rafael C, Kragh Sørensen, Lasse, Lindh, Roland, Pierloot, Kristine, Lundberg, Marcus

“…The capability of the multiconfigurational restricted active space approach to identify electronic structure from spectral fingerprints is explored by applying…”
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Gauge origin independence in finite basis sets and perturbation theory by Sørensen, Lasse Kragh, Lindh, Roland, Lundberg, Marcus

“…[Display omitted] •Proof of gauge origin independence in finite basis sets in any gauge.•Correct multipole expansion in length gauge often misrepresented in…”
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Molecular Orbital Simulations of Metal 1s2p Resonant Inelastic X‑ray Scattering by Guo, Meiyuan, Källman, Erik, Sørensen, Lasse Kragh, Delcey, Mickaël G, Pinjari, Rahul V, Lundberg, Marcus

“…For first-row transition metals, high-resolution 3d electronic structure information can be obtained using resonant inelastic X-ray scattering (RIXS). In the…”
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Transformation to a geminal basis and stationary conditions for the exact wave function therein by Sørensen, Lasse Kragh

“…We show the transformation from a one-particle basis to a geminal basis, transformations between different geminal bases demonstrate the Lie algebra of a…”
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Nature of the Anomalous Size Dependence of Resonance Red Shifts in Ultrafine Plasmonic Nanoparticles by Sørensen, Lasse K., Khrennikov, Daniil E., Gerasimov, Valeriy S., Ershov, Alexander E., Polyutov, Sergey P., Karpov, Sergey V., Ågren, Hans

“…Plasmonic red shifts of nanoparticles are commonly used in imaging technologies to probe the character of local environments, and the understanding of their…”
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Applications to metal K pre-edges of transitionmetal dimers illustrate the approximate origin independence for the intensities in the length representation by Sørensen, Lasse Kragh, Guo, Meiyuan, Lindh, Roland, Lundberg, Marcus

“…X-ray absorption spectroscopy (XAS) in the metal K pre-edge is a standard probe of electronic and geometric structure of transition metal complexes. Simulating…”
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Applications to metal K pre-edges of transition metal dimers illustrate the approximate origin independence for the intensities in the length representation by Sørensen, Lasse Kragh, Guo, Meiyuan, Lindh, Roland, Lundberg, Marcus

“…X-ray absorption spectroscopy (XAS) in the metal K pre-edge is a standard probe of electronic and geometric structure of transition metal complexes. Simulating…”
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Collecting all intermediates with an optimal scaling for the generalised-active-space coupled-cluster method with application to SbH by Sørensen, Lasse K., Olsen, Jeppe

“…A string-based coupled-cluster method of general excitation rank, with optimal scaling and easy collection of all possible intermediates, which accounts for…”
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Transformation to a geminal basis and stationary conditions for the exact wave function therein by Sørensen, Lasse Kragh

“…We show the transformation from a one-particle basis to a geminal basis, transformations between different geminal bases and demonstrate the Lie algebra of a…”
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OpenMolcas: From Source Code to Insight by Fdez. Galván, Ignacio, Vacher, Morgane, Alavi, Ali, Angeli, Celestino, Aquilante, Francesco, Autschbach, Jochen, Bao, Jie J, Bokarev, Sergey I, Bogdanov, Nikolay A, Carlson, Rebecca K, Chibotaru, Liviu F, Creutzberg, Joel, Dattani, Nike, Delcey, Mickaël G, Dong, Sijia S, Dreuw, Andreas, Freitag, Leon, Frutos, Luis Manuel, Gagliardi, Laura, Gendron, Frédéric, Giussani, Angelo, González, Leticia, Grell, Gilbert, Guo, Meiyuan, Hoyer, Chad E, Johansson, Marcus, Keller, Sebastian, Knecht, Stefan, Kovačević, Goran, Källman, Erik, Li Manni, Giovanni, Lundberg, Marcus, Ma, Yingjin, Mai, Sebastian, Malhado, João Pedro, Malmqvist, Per Åke, Marquetand, Philipp, Mewes, Stefanie A, Norell, Jesper, Olivucci, Massimo, Oppel, Markus, Phung, Quan Manh, Pierloot, Kristine, Plasser, Felix, Reiher, Markus, Sand, Andrew M, Schapiro, Igor, Sharma, Prachi, Stein, Christopher J, Sørensen, Lasse Kragh, Truhlar, Donald G, Ugandi, Mihkel, Ungur, Liviu, Valentini, Alessio, Vancoillie, Steven, Veryazov, Valera, Weser, Oskar, Wesołowski, Tomasz A, Widmark, Per-Olof, Wouters, Sebastian, Zech, Alexander, Zobel, J. Patrick, Lindh, Roland

“…In this Article we describe the OpenMolcas environment and invite the computational chemistry community to collaborate. The open-source project already…”
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Transient spectroscopy from time-dependent electronic-structure theory without multipole expansions by 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…”
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What do we approximate and what are the consequences in perturbation theory? by Sørensen, Lasse Kragh, Lindh, Roland, Lundberg, Marcus

“…We present a discussion of the consequences in perturbation theory when an exact eigenfunctions and eigenvalues to to the zeroth order Hamiltonian $H_0$ cannot…”
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Implementation of the exact semi-classical light-matter interaction - the easy way by Sørensen, Lasse Kragh, Kieri, Emil, Srivastav, Shruti, Lundberg, Marcus, Lindh, Roland

“…Phys. Rev. A 99, 013419 (2019) We present an analytical and numerical solution of the calculation of the transition moments for the exact semi-classical…”
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The Integral Screened Configuration Interaction Method by Sørensen, Lasse Kragh, Bauch, Sebastian, Madsen, Lars Bojer

“…We present the formulation and implementation of the Integral-Screened Configuration-Interaction method (ISCI). The ISCI is a minimal-operational count…”
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Correlation effects in strong-field ionization of heteronuclear diatomic molecules by Larsson, Henrik R, Bauch, Sebastian, Sørensen, Lasse Kragh, Bonitz, Michael

“…Phys. Rev. A 93, 013426 (2016) We develop a time-dependent theory to investigate electron dynamics and photoionization processes of diatomic molecules…”
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Time-dependent generalized-active-space configuration-interaction approach to photoionization dynamics of atoms and molecules by Bauch, Sebastian, Sørensen, Lasse Kragh, Madsen, Lars Bojer

“…Phys. Rev. A 90, 062508 (2014) We present a wave-function based method to solve the time-dependent many-electron Schr\"odinger equation (TDSE) with special…”
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