Neural network variational Monte Carlo for positronic chemistry.

Quantum chemical calculations of the ground-state properties of positron-molecule complexes are challenging. The main difficulty lies in employing an appropriate basis set for representing the coalescence between electrons and a positron. Here, we tackle this problem with the recently developed Fermionic neural network (FermiNet) wavefunction, which does not depend on a basis set. We find that FermiNet produces highly accurate, in some cases state-of-the-art, ground-state energies across a range of atoms and small molecules with a wide variety of qualitatively distinct positron binding characteristics. We calculate the binding energy of the challenging non-polar benzene molecule, finding good agreement with the experimental value, and obtain annihilation rates which compare favourably with those obtained with explicitly correlated Gaussian wavefunctions. Our results demonstrate a generic advantage of neural network wavefunction-based methods and broaden their applicability to systems beyond the standard molecular Hamiltonian.

Discovering Quantum Phase Transitions with Fermionic Neural Networks.

Deep neural networks have been very successful as highly accurate wave function Ansätze for variational Monte Carlo calculations of molecular ground states. We present an extension of one such Ansatz, FermiNet, to calculations of the ground states of periodic Hamiltonians, and study the homogeneous electron gas. FermiNet calculations of the ground-state energies of small electron gas systems are in excellent agreement with previous initiator full configuration interaction quantum Monte Carlo and diffusion Monte Carlo calculations. We investigate the spin-polarized homogeneous electron gas and demonstrate that the same neural network architecture is capable of accurately representing both the delocalized Fermi liquid state and the localized Wigner crystal state. The network converges on the translationally invariant ground state at high density and spontaneously breaks the symmetry to produce the crystalline ground state at low density, despite being given no a priori knowledge that a phase transition exists.

Complete absorption of topologically protected waves.

Chiral edge states can transmit energy along imperfect interfaces in a topologically robust and unidirectional manner when protected by bulk-boundary correspondence. However, in continuum systems, the number of states at an interface can depend on boundary conditions. Here we design interfaces that host a net flux of the number of modes into a region, trapping incoming energy. As a realization, we present a model system of two topological fluids composed of counter-spinning particles, which are separated by a boundary that transitions from a fluid-fluid interface into a no-slip wall. In these fluids, chiral edge states disappear, which implies non-Hermiticity and leads to an interplay between topology and energy dissipation. Solving the fluid equations of motion, we find explicit expressions for the disappearing modes. We then conclude that energy dissipation is sped up by mode trapping. Instead of making efficient waveguides, our paper shows how topology can be exploited for applications towards acoustic absorption, shielding, and soundproofing.