-
Penz, Markus; Laestadius, Andre; Tellgren, Erik; Ruggenthaler, Michael & Lammert, Paul
(2020).
Erratum: Guaranteed Convergence of a Regularized Kohn-Sham Iteration in Finite Dimensions.
Physical Review Letters.
ISSN 0031-9007.
125(24).
doi:
10.1103/PhysRevLett.125.249902.
-
Tellgren, Erik & Helgaker, Trygve
(2020).
Strong Magnetic Field-Induced Chemical Bonding.
-
Laestadius, Andre; Penz, Markus; Tellgren, Erik; Ruggenthaler, Michael; Kvaal, Simen & Helgaker, Trygve
(2019).
Guaranteed convergence of a regularized Kohn-Sham iteration in finite dimensions.
Vis sammendrag
Guaranteed convergence of a regularized Kohn-Sham iteration in finite dimensions
M. Penz2, A. Laestadius1, E. Tellgren1, M. Ruggenthaler2, S. Kvaal1, T. Helgaker1
1. University of Oslo, Department of Chemistry, Oslo, Germany
2 .Max Planck Institute for the Structure and Dynamics of Matter, Hamburg, Germany
The iterative Kohn-Sham scheme [1] has to date not been rigorously shown to converge to the correct ground-state density. This talk addresses the recent result of Penz et al. [2] that demonstrates the convergence of the exact Moreau-Yosida regularized theory in a finite-dimensional setting. This builds on previous work [3], where a similar iterative scheme was proposed that proved a weak type of convergence following an idea by Wagner et al. [4,5]. To obtain the desired convergence in both densities and potentials, the Moreau-Yosida regularization is key for the convergence proof in [2]. This ensures differentiability of the universal Lieb functional [6] and was introduced in density-functional theory (DFT) by Kvaal et al. [7]. It has also recently been successfully applied to paramagnetic current DFT [8].
References
[1] W. Kohn and L.J. Sham, Phys. Rev. 140, A1133 (1965).
[2] M. Penz, A. Laestadius, E.I. Tellgren, and Michael Ruggenthaler, Phys. Rev. Lett. 123, 037401 (2019).
[3] A. Laestadius, M. Penz, E.I. Tellgren, M. Ruggenthaler, S. Kvaal, and T. Helgaker, J. Chem. Phys. 149, 164103 (2018).
[4] L.O. Wagner, E. M. Stoudenmire, K. Burke, and S.R. White, Phys. Rev. Lett. 111, 093003 (2013).
[5] L.O. Wagner, T. E. Baker, E. M. Stoudenmire, K. Burke, and S.R. White, Physical Review B 90, 045109 (2014).
[6] E.H. Lieb, Int. J. Quantum Chem. 24, 243 (1983).
[7] S. Kvaal, U. Ekström, A.M. Teale, and T. Helgaker, J. Chem. Phys. 140, 18A518 (2014).
[8] A. Laestadius, M. Penz, E.I. Tellgren, M. Ruggenthaler, S. Kvaal, and T. Helgaker, J. Chem. Theory Comput. 15, 4003 (2019).
-
Tellgren, Erik; Helgaker, Trygve & Sen, Sangita
(2019).
Unifying kinetic energy density and current density in density-functional theory.
-
Tellgren, Erik; Helgaker, Trygve & Sen, Sangita
(2019).
Unifying kinetic energy density and current density in density-functional theory.
-
Tellgren, Erik; Helgaker, Trygve & Sen, Sangita
(2019).
Unifying kinetic energy density and current density in density-functional theory.
-
-
-
-
-
Laestadius, Andre; Penz, Markus; Tellgren, Erik; Ruggenthaler, Michael; Kvaal, Simen & Helgaker, Trygve
(2018).
Generalized Kohn-Sham iteration on Banach Spaces.
-
Sen, Sangita & Tellgren, Erik
(2018).
Excited Molecules in Strong Magnetic Fields.
-
Sen, Sangita & Tellgren, Erik
(2018).
A local tensor that unifies kinetic energy density and vorticity dependent exchange-correlation functionals
.
-
Sen, Sangita & Tellgren, Erik
(2018).
Molecules in Strong Magnetic Fields.
-
Sen, Sangita & Tellgren, Erik
(2018).
A local tensor that unifies kinetic energy density and vorticity dependent functionals in DFT.
-
Tellgren, Erik
(2018).
The Hohenberg-Kohn theorem in a Maxwell-Schrödinger setting.
-
Tellgren, Erik
(2018).
Magnetic fields, convexity and gauge invariance in density functional theory.
-
-
Fliegl, Heike; Helgaker, Trygve & Tellgren, Erik
(2018).
The effect of strong magnetic fields on the ring currents of tetraoxaisophlorin.
-
Sen, Sangita & Tellgren, Erik
(2017).
Excited Molecules in Strong Magnetic Fields.
-
Tellgren, Erik
(2017).
Magnetic fields, convexity and gauge invariance in density functional theory.
-
Tellgren, Erik; Teale, Andrew Michael; Ekström, Ulf Egil; Kvaal, Simen; Sagvolden, Espen & Helgaker, Trygve
(2015).
Current density functional theory for molecular systems in strong magnetic fields.
-
Sagvolden, Espen; Tellgren, Erik; Ekström, Ulf Egil & Helgaker, Trygve
(2014).
Cusp based DFT functionals.
-
Teale, Andrew Michael; Furness, James; Tellgren, Erik; Ekström, Ulf Egil & Helgaker, Trygve
(2014).
Density Functional Theory for Molecules in Magnetic Fields.
-
-
Helgaker, Trygve; Hoffmann, Mark; Lange, Kai Kaarvann; Soncini, Alessandro & Tellgren, Erik
(2014).
Molecules in Strong Magnetic Fields.
-
Sagvolden, Espen; Tellgren, Erik; Kvaal, Simen; Ekström, Ulf Egil; Teale, Andrew Michael & Helgaker, Trygve
(2013).
Building blocks of Current Density Functional Theory.
-
Sagvolden, Espen; Tellgren, Erik; Kvaal, Simen; Ekström, Ulf Egil; Teale, Andrew Michael & Helgaker, Trygve
(2013).
Building blocks of Current Density Functional Theory.
-
Ekström, Ulf Egil; Kvaal, Simen; Borgoo, Alex; Helgaker, Trygve; Sagvolden, Espen & Tellgren, Erik
(2013).
Moreau-Yosida regularization of DFT.
-
Kvaal, Simen; Ekström, Ulf Egil; Tellgren, Erik; Borgoo, Alex; Helgaker, Trygve & Sagvolden, Espen
(2013).
Moreau-Yosida regularization of DFT.
-
Helgaker, Trygve; Kaarvann, Lange Kai & Tellgren, Erik
(2011).
Molecules in strong magnetic fields.
META.
ISSN 1890-1956.
s. 16–18.
-
Tellgren, Erik
(2006).
Implementation of Periodic Boundary Conditions in DALTON.
-
Tellgren, Erik
(2006).
Implementation of Periodic Boundary Conditions in DALTON.
-
Tellgren, Erik
(2006).
Desity-Fitting for the Coulomb interaction in periodic systems.
-
Tellgren, Erik & Helgaker, Trygve
(2006).
Introducing periodic boundary conditions into a molecular code.
-
Tellgren, Erik & Helgaker, Trygve
(2006).
Introducing periodic boundary conditions into a molecular code.
-
Austad, Jon; Helgaker, Trygve & Tellgren, Erik
(2020).
Theoretical Investigations of Molecular Electronic Structure in a Magnetic Field.
Faculty of Mathematics and Natural Sciences, University of Oslo.
ISSN 1501-7710.
2020(2295).
Fulltekst i vitenarkiv
Vis sammendrag
Most available literature on molecular systems in magnetic fields are limited to special cases: Either small or highly symmetric species of specific orientation to the field, or fields of low intensity - or combinations of the above.
This dissertation is devoted to the development, implementation, calibration, analysis and usage of computational quantum chemistry methods that are freed from such restrictions. Three research papers are presented. One deals with the inner workings of a generalized variant of Density Functional Theory which allows the magnetic field to be directly included (BDFT), and explores in depth how various functionals handle diamagnetic, paramagnetic and aromatic molecules. The second paper investigates the rich chemistry of the helium dimer in a strong magnetic field, thoroughly maps out the electronic structure of the molecule, and presents the many different magnetic bonding mechanisms and interactions that exist in this regime. The final paper revolves around application of highly accurate wave-function methods to determine the influence of terrestrially available magnetic fields on water. The work of this thesis presents important contributions to theoretical chemistry in the pres-
ence of magnetic fields.
-
-