Specialising neural-network quantum states for the Bose Hubbard model

Abstract Projected variational wavefunctions such as the Gutzwiller, many-body correlator and Jastrow ansatzes have provided crucial insight into the nature of superfluid-Mott insulator transition in the Bose Hubbard model (BHM) in two or more spatial dimensions. However, these ansatzes have no obvious tractable and systematic way of being improved. A promising alternative is to use Neural-network quantum states (NQS) based on Restricted Boltzmann Machines (RBMs). With binary visible and hidden units NQS have proven to be a highly effective at describing quantum states of interacting spin- <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" overflow="scroll"> <mml:mrow> <mml:mfrac> <mml:mn>1</mml:mn> <mml:mn>2</mml:mn> </mml:mfrac> </mml:mrow> </mml:math> lattice systems. The application of NQS to bosonic systems has so far been based on one-hot encoding from machine learning where the multi-valued site occupation is distributed across several binary-valued visible units of an RBM. Compared to spin- <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" overflow="scroll"> <mml:mrow> <mml:mfrac> <mml:mn>1</mml:mn> <mml:mn>2</mml:mn> </mml:mfrac> </mml:mrow> </mml:math> systems one-hot encoding greatly increases the number of variational parameters whilst also making their physical interpretation opaque. Here we revisit the construction of NQS for bosonic systems by reformulating a one-hot encoded RBM into a correlation operator applied to a reference state, analogous to the structure of the projected variational ansatzes. In this form we then propose a number of specialisations of the RBM motivated by the physics of the BHM and the ability to capture exactly the projected variational ansatzes. We analyse in detail the variational performance of these new RBM variants for a <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" overflow="scroll"> <mml:mrow> <mml:mn>10</mml:mn> <mml:mo>×</mml:mo> <mml:mn>10</mml:mn> </mml:mrow> </mml:math> BHM, using both a standard Bose condensate state and a pre-optimised Jastrow + many-body correlator state as the reference state of the calculation. Several of our new ansatzes give robust results as nearly good as one-hot encoding across the regimes of the BHM, but at a substantially reduced cost. Such specialised NQS are thus primed tackle bosonic lattice problems beyond the accuracy of classic variational wavefunctions.