Intermolecular interaction
Effects of strong magnetic fields on intermolecular interactions
Speeding-up the exchange-dispersion routine in SAPT code
(a) Effects of strong magnetic fields on intermolecular interactions
High-field magnets have become an important research tool in the ongoing quest of designing exotic novel molecular materials. Studies of strong magnetic field effects on intermolecular interactions are important for the advancement of this field. In this work, we studied the strong magnetic field effects on the intermolecular interactions of water clusters. The influence of strong magnetic fields on the physico-chemical properties of liquid water has been a debated topic for several decades due to low reproducibility and little consistency of the reported results.
High level ab initio calculations were performed with the use of the recently developed LONDON code on water clusters at magnetic fields of varying strength. We showed that the effects on the interaction energies were negligible that it is not possible to measure effects of magnetic field of the order of 40T.
Hemanadhan Myneni, D. Kedziera, J.W. Andzelm, J. Austad, E.I. Tellgren, T. Helgaker, and K. Szalewicz, (to be submitted)
Effects of strong magnetic fields on water from rigorous quantum calculations (Manuscript available from the PhD thesis)
(b) Speeding-up the exchange-dispersion routine in SAPT code
Symmetry-adapted perturbation theory (SAPT) is the most widely used perturbative method for accurate calculation of the interaction energies, and has advantage of decomposing into various physical components – electrostatics, first-order exchange, induction, exchange-induction, dispersion, and exchange-dispersion. The density fitting version of SAPT scales as O(N5). The most time-consuming part in calculating the var- ious components is the exchange-dispersion routine. I have parallelized several parts of this routine using OpenMP and OpenBLAS.
Hemanadhan Myneni, D. Kedziera, J.W. Andzelm, J. Austad, E.I. Tellgren, T. Helgaker, and K. Szalewicz, (to be submitted)
Effects of strong magnetic fields on water from rigorous quantum calculations
https://www.dropbox.com/s/it6r1cbx8b1k3et/Hemanadhan_Krzysztof_Water1.pdf?dl=0
U.S. Army Research Laboratory, Aberdeen, MD, USA (06/2017).
"Effect of strong magnetic fields on intermolecular interactions" [Invited talk]
Hemanadhan Myneni, Dariusz Kedziera, Jan W. Andzelm, Erik I. Tellgren, Trygve Helgaker, and Krzysztof Szalewicz, "A Density Functional Theory Study of Magnetic Fields Effects on the Intermolecular Interactions" at APS March Meeting 2018, Los Angeles, CA − USA (05 Mar.-09 Mar. 2018).
Myneni Hemanadhan, Dariusz Kedziera, Jan W. Andzelm, Erik I. Tellgren, Trygve Helgaker, and Krzysztof Szalewicz, "Effect of Strong Magnetic Fields on Water" at The 57th Sanibel Symposium on “The Theory Meeting for Theoreticians” on St. Simons Island, GA − USA (19 Feb.-24 Feb. 2017).
Myneni Hemanadhan, Dariusz Kedziera, Krzysztof Szalewicz, Jan W. Andzelm, Erik I. Tellgren, and Trygve Helgaker, "Theoretical Studies on the Effect of Strong Magnetic Fields on Water", at 2016 Annual Meeting of the APS Mid-Atlantic Section, Newark, DE − USA (15 Oct.-16 Oct. 2016).
Myneni Hemanadhan, Dariusz Kedziera, Krzysztof Szalewicz, Jan W. Andzelm, Erik I. Tellgren, and Trygve Helgaker, "Effects of strong magnetic field on water", at Penn Conference in Theoretical Chemistry (PCTC) - Light Matter Interactions, Philadelphia − USA (19 Aug.-20 Aug. 2016).
# Last update: 21 August 2024