Gradient Transformation Trajectory Following Algorithms for Determining Stationary Min-Max Saddle Points

Author(s):  
Walter J. Grantham
2018 ◽  
Vol 24 ◽  
pp. 49
Author(s):  
Keren Zhou ◽  
Kathy Wolski ◽  
Ali Aminian ◽  
Steven Malin ◽  
Philip Schauer ◽  
...  

2007 ◽  
Vol 72 (8) ◽  
pp. 1122-1138 ◽  
Author(s):  
Milan Uhlár ◽  
Ivan Černušák

The complex NO+·H2S, which is assumed to be an intermediate in acid rain formation, exhibits thermodynamic stability of ∆Hº300 = -76 kJ mol-1, or ∆Gº300 = -47 kJ mol-1. Its further transformation via H-transfer is associated with rather high barriers. One of the conceivable routes to lower the energy of the transition state is the action of additional solvent molecule(s) that can mediate proton transfer. We have studied several NO+·H2S structures with one or two additional water molecule(s) and have found stable structures (local minima), intermediates and saddle points for the three-body NO+·H2S·H2O and four-body NO+·H2S·(H2O)2 clusters. The hydrogen bonds network in the four-body cluster plays a crucial role in its conversion to thionitrous acid.


2021 ◽  
Vol 2021 (7) ◽  
Author(s):  
Andrés Anabalón ◽  
Simon F. Ross

Abstract We study Lorentzian supersymmetric configurations in D = 4 and D = 5 gauged $$ \mathcal{N} $$ N = 2 supergravity. We show that there are smooth 1/2 BPS solutions which are asymptotically AdS4 and AdS5 with a planar boundary, a compact spacelike direction and with a Wilson line on that circle. There are solitons where the S1 shrinks smoothly to zero in the interior, with a magnetic flux through the circle determined by the Wilson line, which are AdS analogues of the Melvin fluxtube. There is also a solution with a constant gauge field, which is pure AdS. Both solutions preserve half of the supersymmetries at a special value of the Wilson line. There is a phase transition between these two saddle-points as a function of the Wilson line precisely at the supersymmetric point. Thus, the supersymmetric solutions are degenerate, at least at the supergravity level. We extend this discussion to one of the Romans solutions in four dimensions when the Euclidean boundary is S1× Σg where Σg is a Riemann surface with genus g > 0. We speculate that the supersymmetric state of the CFT on the boundary is dual to a superposition of the two degenerate geometries.


2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Kyungchan Lee ◽  
Gunnar F. Lange ◽  
Lin-Lin Wang ◽  
Brinda Kuthanazhi ◽  
Thaís V. Trevisan ◽  
...  

AbstractTime reversal symmetric (TRS) invariant topological insulators (TIs) fullfil a paradigmatic role in the field of topological materials, standing at the origin of its development. Apart from TRS protected strong TIs, it was realized early on that more confounding weak topological insulators (WTI) exist. WTIs depend on translational symmetry and exhibit topological surface states only in certain directions making it significantly more difficult to match the experimental success of strong TIs. We here report on the discovery of a WTI state in RhBi2 that belongs to the optimal space group P$$\bar{1}$$ 1 ¯ , which is the only space group where symmetry indicated eigenvalues enumerate all possible invariants due to absence of additional constraining crystalline symmetries. Our ARPES, DFT calculations, and effective model reveal topological surface states with saddle points that are located in the vicinity of a Dirac point resulting in a van Hove singularity (VHS) along the (100) direction close to the Fermi energy (EF). Due to the combination of exotic features, this material offers great potential as a material platform for novel quantum effects.


Sign in / Sign up

Export Citation Format

Share Document