BEGIN:VCALENDAR
VERSION:2.0
PRODID:-//Talks.cam//talks.cam.ac.uk//
X-WR-CALNAME:Talks.cam
BEGIN:VEVENT
SUMMARY:Density functional theory for molecules in magnetic fields - Dr An
 dy Teale (University of Nottingham)
DTSTART:20141112T141500Z
DTEND:20141112T151500Z
UID:TALK55598@talks.cam.ac.uk
CONTACT:Aron Cohen
DESCRIPTION:When a molecule is placed in magnetic field currents are induc
 ed. As a consequence the electronic energy becomes dependent on not only t
 he density but also on the paramagnetic component of the current density. 
 This fact has long been recognized and a formulation of density functional
  theory (DFT)\, current-DFT\, has been developed. \n\nPractical implementa
 tions of this approach are scarce. Full implementations have been restrict
 ed to either atomic or model systems. Implementations dealing with molecul
 ar systems have utilized response theory\, thereby being limited to the we
 ak field regime. \n\nWhen a molecule is placed in a magnetic field electro
 nic currents are induced. As a consequence the electronic energy becomes d
 ependent on not only the density but also on the paramagnetic component of
  the current density. This fact has long been recognized and a formulation
  of density functional theory (DFT)\, current-DFT\, has been developed. \n
 \nPractical implementations of this approach are scarce. Full implementati
 ons have been restricted to either atomic or model systems. Implementation
 s dealing with molecular systems have utilized response theory\, thereby b
 eing limited to the weak field regime. \n\nIn this talk I will discuss our
  recent implementation of this approach for molecular systems at arbitrary
  field strengths in the LONDON program. In particular I will focus on the 
 role of the exchange—correlation functional in current-DFT calculations 
 and examine the accuracy of current-DFT functionals in both the weak and s
 trong field regimes.  In the weak field regime we will consider the descri
 ption of molecular properties such as the magnetizability and NMR shieldin
 g constants. In the strong field regime we will consider the recently prop
 osed perpendicular paramagnetic bonding mechanism.\n
LOCATION:Department of Chemistry\, Cambridge\, Pfizer lecture theatre
END:VEVENT
END:VCALENDAR