Split-step eigenvector-following technique for exploring enthalpy landscapes at absolute zero.
The mapping of enthalpy landscapes is complicated by the coupling of particle position and volume coordinates. To address this issue, we have developed a new split-step eigenvector-following technique for locating minima and transition points in an enthalpy landscape at absolute zero. Each iteration is split into two steps in order to independently vary system volume and relative atomic coordinates. A separate Lagrange multiplier is used for each eigendirection in order to provide maximum flexibility in determining step sizes. This technique will be useful for mapping the enthalpy landscapes of bulk systems such as supercooled liquids and glasses.
Mauro
John C
JC
Science & Technology Division, Corning Incorporated, Corning, New York 14831, USA.
Loucks
Roger J
RJ
Balakrishnan
Jitendra
J
D000465:Algorithms; D003080:Cold Temperature; D013696:Temperature; D013816:Thermodynamics