Search Results - "Tellgren, Erik I"

Current Density Functional Theory Using Meta-Generalized Gradient Exchange-Correlation Functionals by Furness, James W, Verbeke, Joachim, Tellgren, Erik I, Stopkowicz, Stella, Ekström, Ulf, Helgaker, Trygve, Teale, Andrew M

“…We present the self-consistent implementation of current-dependent (hybrid) meta-generalized gradient approximation (mGGA) density functionals using London…”
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The Structure of the Density-Potential Mapping. Part II: Including Magnetic Fields by Penz, Markus, Tellgren, Erik I., Csirik, Mihály A., Ruggenthaler, Michael, Laestadius, Andre

“…The Hohenberg-Kohn theorem of density-functional theory (DFT) is broadly considered the conceptual basis for a full characterization of an electronic system in…”
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Structural and Electronic Properties of Polyacetylene and Polyyne from Hybrid and Coulomb-Attenuated Density Functionals by Peach, Michael J. G, Tellgren, Erik I, Sałek, Paweł, Helgaker, Trygve, Tozer, David J

“…The bond length alternation (BLA), the highest-occupied−lowest-unoccupied (HO−LU) orbital energy gap, and the corresponding excitation energy are determined…”
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Isoorbital indicators for current density functional theory by Sagvolden, Espen, Ekström, Ulf, Tellgren, Erik I.

“…Exchange-correlation density functionals at the meta-generalised gradient approximation level typically use the Kohn-Sham orbitals as an ingredient to create…”
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Benchmarking Density Functional Approximations for Diamagnetic and Paramagnetic Molecules in Nonuniform Magnetic Fields by Sen, Sangita, Tellgren, Erik I

“…In this article, correlated studies on a test set of 36 small molecules are carried out with both wavefunction (HF, MP2, CCSD) and density functional (LDA,…”
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Excited States of Molecules in Strong Uniform and Nonuniform Magnetic Fields by Sen, Sangita, Lange, Kai K, Tellgren, Erik I

“…This paper reports an implementation of Hartree–Fock linear response with complex orbitals for computing electronic spectra of molecules in strong external…”
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Guaranteed Convergence of a Regularized Kohn-Sham Iteration in Finite Dimensions by Penz, Markus, Laestadius, Andre, Tellgren, Erik I, Ruggenthaler, Michael

“…The exact Kohn-Sham iteration of generalized density-functional theory in finite dimensions with a Moreau-Yosida regularized universal Lieb functional and an…”
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Kohn–Sham Theory with Paramagnetic Currents: Compatibility and Functional Differentiability by Laestadius, Andre, Tellgren, Erik I, Penz, Markus, Ruggenthaler, Michael, Kvaal, Simen, Helgaker, Trygve

“…Recent work has established Moreau–Yosida regularization as a mathematical tool to achieve rigorous functional differentiability in density-functional theory…”
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Propagators for molecular dynamics in a magnetic field by Peters, Laurens D. M., Tellgren, Erik I., Helgaker, Trygve

“…Ab initio molecular dynamics in a magnetic field requires solving equations of motion with velocity-dependent forces - namely, the Lorentz force arising from…”
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Magnetic-Field Density-Functional Theory (BDFT): Lessons from the Adiabatic Connection by Reimann, Sarah, Borgoo, Alex, Tellgren, Erik I, Teale, Andrew M, Helgaker, Trygve

“…We study the effects of magnetic fields in the context of magnetic field density-functional theory (BDFT), where the energy is a functional of the electron…”
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Erratum: Guaranteed Convergence of a Regularized Kohn-Sham Iteration in Finite Dimensions [Phys. Rev. Lett. 123, 037401 (2019)] by Penz, Markus, Laestadius, Andre, Tellgren, Erik I, Ruggenthaler, Michael, Lammert, Paul E

“…This corrects the article DOI: 10.1103/PhysRevLett.123.037401…”
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Kohn-Sham energy decomposition for molecules in a magnetic field by Reimann, Sarah, Borgoo, Alex, Austad, Jon, Tellgren, Erik I., Teale, Andrew M., Helgaker, Trygve, Stopkowicz, Stella

“…We study the total molecular electronic energy and its Kohn-Sham components within the framework of magnetic-field density-functional theory (BDFT), an…”
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Berry Population Analysis: Atomic Charges from the Berry Curvature in a Magnetic Field by Peters, Laurens D. M., Culpitt, Tanner, Tellgren, Erik I., Helgaker, Trygve

“…The Berry curvature is essential in Born–Oppenheimer molecular dynamics, describing the screening of the nuclei by the electrons in a magnetic field. Parts of…”
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Non-perturbative magnetic phenomena in closed-shell paramagnetic molecules by Tellgren, Erik I, Helgaker, Trygve, Soncini, Alessandro

“…By means of non-perturbative ab initio calculations, it is shown that paramagnetic closed-shell molecules are characterized by a strongly non-linear magnetic…”
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The Structure of Density-Potential Mapping. Part I: Standard Density-Functional Theory by Penz, Markus, Tellgren, Erik I., Csirik, Mihály A., Ruggenthaler, Michael, Laestadius, Andre

“…The Hohenberg–Kohn theorem of density-functional theory (DFT) is broadly considered the conceptual basis for a full characterization of an electronic system in…”
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Density-wave-function mapping in degenerate current-density-functional theory by Laestadius, Andre, Tellgren, Erik

“…Coupled cluster (CC) methods are among the most accurate methods in quantum chemistry. However, the standard CC linear response formulation is not gauge…”
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Non-Born–Oppenheimer calculations of the HD molecule in a strong magnetic field by Adamowicz, Ludwik, Tellgren, Erik I., Helgaker, Trygve

“…[Display omitted] •Strong magnetic fields.•Interaction of a molecule with magnetic field.•Non-Born–Oppenheimer method.•Orbital approximation. An effective…”
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The Dalton quantum chemistry program system by Aidas, Kestutis, Angeli, Celestino, Bak, Keld L., Bakken, Vebjørn, Bast, Radovan, Boman, Linus, Christiansen, Ove, Cimiraglia, Renzo, Coriani, Sonia, Dahle, Pål, Dalskov, Erik K., Ekström, Ulf, Enevoldsen, Thomas, Eriksen, Janus J., Ettenhuber, Patrick, Fernández, Berta, Ferrighi, Lara, Fliegl, Heike, Frediani, Luca, Hald, Kasper, Halkier, Asger, Hättig, Christof, Heiberg, Hanne, Helgaker, Trygve, Hennum, Alf Christian, Hettema, Hinne, Hjertenæs, Eirik, Høst, Stinne, Høyvik, Ida-Marie, Iozzi, Maria Francesca, Jansík, Branislav, Jensen, Hans Jørgen Aa, Jonsson, Dan, Jørgensen, Poul, Kauczor, Joanna, Kirpekar, Sheela, Kjærgaard, Thomas, Klopper, Wim, Knecht, Stefan, Kobayashi, Rika, Koch, Henrik, Kongsted, Jacob, Krapp, Andreas, Kristensen, Kasper, Ligabue, Andrea, Lutnæs, Ola B., Melo, Juan I., Mikkelsen, Kurt V., Myhre, Rolf H., Neiss, Christian, Nielsen, Christian B., Norman, Patrick, Olsen, Jeppe, Olsen, Jógvan Magnus H., Osted, Anders, Packer, Martin J., Pawlowski, Filip, Pedersen, Thomas B., Provasi, Patricio F., Reine, Simen, Rinkevicius, Zilvinas, Ruden, Torgeir A., Ruud, Kenneth, Rybkin, Vladimir V., Sałek, Pawel, Samson, Claire C. M., de Merás, Alfredo Sánchez, Saue, Trond, Sauer, Stephan P. A., Schimmelpfennig, Bernd, Sneskov, Kristian, Steindal, Arnfinn H., Sylvester-Hvid, Kristian O., Taylor, Peter R., Teale, Andrew M., Tellgren, Erik I., Tew, David P., Thorvaldsen, Andreas J., Thøgersen, Lea, Vahtras, Olav, Watson, Mark A., Wilson, David J. D., Ziolkowski, Marcin, Ågren, Hans

“…Dalton is a powerful general‐purpose program system for the study of molecular electronic structure at the Hartree–Fock, Kohn–Sham, multiconfigurational…”
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Unitary Coupled-Cluster for Quantum Computation of Molecular Properties in a Strong Magnetic Field by Culpitt, Tanner, Tellgren, Erik I, Pavosevic, Fabijan

“…In truncated coupled-cluster (CC) theories, non-variational and/or generally complex ground-state energies can occur. This is due to the non-Hermitian nature…”
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Thermodynamic limit for the magnetic uniform electron gas and representability of density-current pairs by Csirik, Mihály A, Laestadius, Andre, Tellgren, Erik I

“…Although the concept of the uniform electron gas is essential to quantum physics, it has only been defined recently in a rigorous manner by Lewin, Lieb and…”
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