3 papers
physics.chem-ph2018
Alchemical normal modes unify chemical space
Stijn Fias, K. Y. Samuel Chang, O. Anatole von Lilienfeld
In silico design of new molecules and materials with desirable quantum properties by high-throughput screening is a major challenge due to the high dimensionality of chemical space…
physics.chem-ph2018
AlGaAs crystals with direct 2 eV band gaps from computational alchemy
K. Y. Samuel Chang, O. Anatole von Lilienfeld
We use alchemical first order derivatives for the rapid yet robust prediction of band structures. The power of the approach is demonstrated for the design challenge of finding Al$_…
physics.chem-ph2015
Quantum Mechanical Treatment of Variable Molecular Composition: From "Alchemical" Changes of State Functions to Rational Compound Design
K. Y. Samuel Chang, O. Anatole von Lilienfeld
"Alchemical" interpolation paths, i.e.~coupling systems along fictitious paths that without realistic correspondence, are frequently used within materials and molecular modeling an…