Novel pseudomomentum-translational sum rule for the molecular Berry curvature DOI Creative Commons
Dominik Steinmetz, Ansgar Pausch

The Journal of Chemical Physics, Год журнала: 2025, Номер 162(15)

Опубликована: Апрель 15, 2025

The molecular Berry curvature plays an important role for electronic structure calculations within the adiabatic Born–Oppenheimer approximation and is connected to many magnetic phenomena such as Aharonov–Bohm chirality-induced spin selectivity effect. For molecules in external fields, essential achieve a qualitatively correct description of nuclear motion. Here, it responsible screening Lorentz forces acting on moving charges. This connection has recently been exploited derive new type population analysis known In this work, we novel sum rule curvature. pseudomomentum-translational then used reveal between charges well-known generalized atomic polar tensor (GAPT) Furthermore, present efficient integral-direct implementation finite fields into Turbomole program suite. further demonstrate GAPT variety larger molecules, comparing results other established types partial

Язык: Английский

Meta-Generalized Gradient Approximation Made Magnetic DOI
Jacques K. Desmarais, Alessandro Erba, Giovanni Vignale

и другие.

Physical Review Letters, Год журнала: 2025, Номер 134(10)

Опубликована: Март 10, 2025

The Jacob's ladder of density functional theory (DFT) proposes the compelling view that by extending form successful approximations-being guided exact conditions and selected (least empirical) norms-upper rungs will do better than lower, thus allowing to balance accuracy computational effort. Meta-generalized gradient approximations (MGGAs) belong last rung semilocal before hybridization with nonlocal wave function theories. Among MGGAs, strongly constrained appropriately normed approximation (SCAN) greatly improves upon GGAs from lower rung. But over magnetized solutions SCAN make more reliable for magnetism. Here, we provide a solution satisfies most pressing desiderata ferromagnetic, antiferromagnetic noncollinear states. approach is available in an implementation crystal electronic structure package.

Язык: Английский

Процитировано

0
Novel pseudomomentum-translational sum rule for the molecular Berry curvature DOI Creative Commons
Dominik Steinmetz, Ansgar Pausch

The Journal of Chemical Physics, Год журнала: 2025, Номер 162(15)

Опубликована: Апрель 15, 2025

The molecular Berry curvature plays an important role for electronic structure calculations within the adiabatic Born–Oppenheimer approximation and is connected to many magnetic phenomena such as Aharonov–Bohm chirality-induced spin selectivity effect. For molecules in external fields, essential achieve a qualitatively correct description of nuclear motion. Here, it responsible screening Lorentz forces acting on moving charges. This connection has recently been exploited derive new type population analysis known In this work, we novel sum rule curvature. pseudomomentum-translational then used reveal between charges well-known generalized atomic polar tensor (GAPT) Furthermore, present efficient integral-direct implementation finite fields into Turbomole program suite. further demonstrate GAPT variety larger molecules, comparing results other established types partial

Язык: Английский

Процитировано

0