Erik I. Tellgren

Regularized density-potential inversion for periodic systems: Application to exact exchange in one dimension

Oliver M Bohle, Maryam Lotfigolian, Andre Laestadius, Erik I. Tellgren

A detailed convex analysis-based formulation of density functional theory for periodic systems in arbitrary dimensions is presented. The electron-electron interaction is taken to be of Yukawa type, harmonizing with underlying function spaces for densities and wave functions. Moreau-Yosida regularization of the underlying …

no, bd, pr (code pays fourni par la source)

Regularised density-potential inversion for periodic systems: application to exact exchange in one dimension

Oliver Bohle, Andre Laestadius, Erik I. Tellgren, Maryam Lotfigolian

A detailed convex analysis-based formulation of density-functional theory forperiodic systems in arbitrary dimensions is presented. The electron-electroninteraction is taken to be of Yukawa type, harmonising with underlying functionspaces for densities and wave functions. Moreau--Yosida regularisation of theunderlying non-interacting density functionals is then …

Supplement number 1

Oliver Bohle, Maryam Lotfigolian, Andre Laestadius, Erik I. Tellgren

Supplemental material

Regularised density-potential inversion for periodic systems: application to exact exchange in one dimension

Oliver Bohle, Andre Laestadius, Erik I. Tellgren, Maryam Lotfigolian

A detailed convex analysis-based formulation of density-functional theory forperiodic systems in arbitrary dimensions is presented. The electron-electroninteraction is taken to be of Yukawa type, harmonising with underlying functionspaces for densities and wave functions. Moreau--Yosida regularisation of theunderlying non-interacting density functionals is then …

Supplement number 1

Oliver Bohle, Maryam Lotfigolian, Andre Laestadius, Erik I. Tellgren

Supplemental material

Tribute to Trygve Helgaker

Thomas Bondo Pedersen, Erik I. Tellgren, Michele Cascella, Sonia Coriani

A s guest editors, it is with tremendous pleasure that we present this Special Issue in honor of Trygve Helgaker on his 70th birthday.Trygve has been affiliated with the University of Oslo, Norway, nearly all his career.He obtained his PhD degree here …

no, dk (code pays fourni par la source)

Non-adiabatic coupling matrix elements in a magnetic field: Geometric gauge dependence and Berry phase

Tanner Culpitt, Erik I. Tellgren, Laurens D. M. Peters, Trygve Helgaker

Non-adiabatic coupling matrix elements (NACMEs) are important in quantum chemistry, particularly for molecular dynamics methods such as surface hopping. However, NACMEs are gauge dependent. This presents a difficulty for their calculation in general, where there are no restrictions on the gauge function …

us, no (code pays fourni par la source)

Thermodynamic limit for the magnetic uniform electron gas and representability of density-current pairs

Mihály A. Csirik, Andre Laestadius, Erik I. Tellgren

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 Seiringer. We extend their approach to include the magnetic case, by which we mean that …

no, bd (code pays fourni par la source)

Non-adiabatic coupling matrix elements in a magnetic field: geometric gauge dependence and Berry phase

Tanner Culpitt, Erik I. Tellgren, Laurens D. M. Peters, Trygve Helgaker

Non-adiabatic coupling matrix elements (NACMEs) are important in quantum chemistry, particularly for molecular dynamics methods such as surface hopping. However, NACMEs are gauge dependent. This presents a difficulty for their calculation in general, where there are no restrictions on the gauge function …

Thermodynamic limit for the magnetic uniform electron gas and representability of density-current pairs

Mihály A. Csirik, Andre Laestadius, Erik I. Tellgren

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 Seiringer. We extend their approach to include the magnetic case, by which we mean that …

Unitary coupled-cluster for quantum computation of molecular properties in a strong magnetic field

Tanner Culpitt, Erik I. Tellgren, Fabijan Pavošević

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 of the similarity transformed Hamiltonian matrix in combination with CC truncation. For chemical problems that deal with real-valued Hamiltonian matrices, complex CC …

us, no (code pays fourni par la source)

Propagators for molecular dynamics in a magnetic field

Laurens D. M. Peters, Erik I. Tellgren, Trygve Helgaker

Ab initio molecular dynamics in a magnetic field requires solving equations of motion with velocitydependent forces -namely, the Lorentz force arising from the nuclear charges moving in a magnetic field and the Berry force arising from the shielding of these charges from …

no (code pays fourni par la source)