Scott Jensen

We present results and discuss methods for computing the melting temperature of dense molecular hydrogen using a machine learned model trained on quantum Monte Carlo data. In this newly trained model, we emphasize the importance of accurate total energies in the training. We integrate a two phase method for estimating the melting temperature with estimates from the Clausius–Clapeyron relation to provide a more accurate melting curve from the model. We make detailed predictions of the melting temperature, solid and liquid volumes, latent heat, and internal energy from 50 to 180 GPa for both classical hydrogen and quantum hydrogen. At pressures of roughly 173 GPa and 1635 K, we observe molecular dissociation in the liquid phase. We compare with previous simulations and experimental measurements.

The two-species Fermi gas with attractive short-range interactions in two spatial dimensions provides a paradigmatic system for the understanding of strongly correlated Fermi superfluids in two dimensions. It is known to exhibit a BEC to BCS crossover as a function of ln(k_{F}a), where a is the scattering length, and to undergo a Berezinskii-Kosterlitz-Thouless superfluid transition below a critical temperature T_{c}. However, the extent of a pseudogap regime in the strongly correlated regime of ln(k_{F}a)∼1, in which pairing correlations persist above T_{c}, remains largely unexplored with controlled theoretical methods. Here, we use finite-temperature auxiliary-field quantum Monte Carlo methods on discrete lattices in the canonical ensemble formalism to calculate thermodynamical observables in the strongly correlated regime. We extrapolate to continuous time and the continuum limit to eliminate systematic errors and present results for particle numbers ranging from N=42 to N=162. We estimate T_{c} by a finite-size scaling analysis, and observe clear pseudogap signatures above T_{c} and below a temperature T^{*} in both the spin susceptibility and free-energy gap. We also present results for the contact, a fundamental thermodynamic property of quantum many-body systems with short-range interactions.

Quantum Monte Carlo (QMC) can play a very important role in generating accurate data needed for constructing potential energy surfaces. We argue that QMC has advantages in terms of a smaller systematic bias and an ability to cover phase space more completely. The stochastic noise can ease the training of the machine learning model. We discuss how stochastic errors affect the generation of effective models by analyzing the errors within a linear least squares procedure, finding that there is an advantage to having many relatively imprecise data points for constructing models. We then analyze the effect of noise on a model of many-body silicon finding that noise in some situations improves the resulting model. We then study the effect of QMC noise on two machine learning models of dense hydrogen used in a recent study of its phase diagram. The noise enables us to estimate the errors in the model. We conclude with a discussion of future research problems.

A quantity known as the contact is a fundamental thermodynamic property of quantum many-body systems with short-range interactions. Determination of the temperature dependence of the contact for the unitary Fermi gas of infinite scattering length has been a major challenge, with different calculations yielding qualitatively different results. Here we use finite-temperature auxiliary-field quantum Monte Carlo (AFMC) methods on the lattice within the canonical ensemble to calculate the temperature dependence of the contact for the homogeneous spin-balanced unitary Fermi gas. We extrapolate to the continuum limit for 40, 66, and 114 particles, eliminating systematic errors due to finite-range effects. We observe a dramatic decrease in the contact as the superfluid critical temperature is approached from below, followed by a gradual weak decrease as the temperature increases in the normal phase. Our theoretical results are in excellent agreement with the most recent precision ultracold atomic gas experiments. We also present results for the energy as a function of temperature in the continuum limit.