<i>Ab initio</i> solution of the many-electron Schrödinger equation with deep neural networks
David Pfau, James S. Spencer, Alexander G. D. G. Matthews, W. M. C. Foulkes
Abstract
Given access to accurate solutions of the many-electron Schrdinger equation, nearly all chemistry could be derived from first principles. Exact wave functions of interesting chemical systems are out of reach because they are NP-hard to compute in general, but approximations can be found using polynomially scaling algorithms.
Topics & Concepts
ScalingArtificial neural networkApplied mathematicsMathematicsComputer scienceAlgorithmStatistical physicsRepresentation (politics)Mathematical analysisExact solutions in general relativityMathematical modelFunction (biology)Feature (linguistics)Wave equationApproximations of πPhysicsMachine Learning in Materials ScienceQuantum many-body systemsAdvanced Physical and Chemical Molecular Interactions