A Self-Attention Ansatz for Ab-initio Quantum Chemistry

We present a novel neural network architecture using self-attention, the Wavefunction Transformer (Psiformer), which can be used as an approximation (or Ansatz) for solving the many-electron Schr\"odinger equation, the fundamental equation for quantum chemistry and material science. This equati...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	arXiv.org 2023-04
Hauptverfasser:	Ingrid von Glehn, Spencer, James S, Pfau, David
Format:	Artikel
Sprache:	eng
Schlagworte:	Accuracy Artificial neural networks Computer architecture Electrons First principles Mathematical analysis Neural networks Quantum chemistry Quantum mechanics Wave functions
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!