Improved second quantized Neural Quantum States for molecules

Variational Monte Carlo techniques, when applied to quantum chemistry in its second quantized formulation, face challenges in reaching the infinite basis set limit due to the unfavourable scaling of the local energy calculation with the basis set size.

In this talk, I will discuss strategies to overcome the local energy bottleneck, introduce an improved Ansatz, and present a Markov chain Monte Carlo sampling approach for peaked wave functions.