Solving the Schrödinger Equation in the Configuration Space with Generative Machine Learning.

The configuration interaction approach provides a conceptually simple and powerful approach to solve the Schrödinger equation for realistic molecules and materials but is characterized by an unfavorable scaling, which strongly limits its practical applicability. Effectively selecting only the configurations that actually contribute to the wave function is a fundamental step toward practical applications. We propose a machine learning approach that iteratively trains a generative model to preferentially generate the important configurations. By considering molecular applications it is shown that convergence to chemical accuracy can be achieved much more rapidly with respect to random sampling or the Monte Carlo configuration interaction method. This work paves the way to a broader use of generative models to solve the electronic structure problem.

Assessing the Accuracy of Machine Learning Thermodynamic Perturbation Theory: Density Functional Theory and Beyond.

Machine learning thermodynamic perturbation theory (MLPT) is a promising approach to compute finite temperature properties when the goal is to compare several different levels of ab initio theory and/or to apply highly expensive computational methods. Indeed, starting from a production molecular dynamics trajectory, this method can estimate properties at one or more target levels of theory from only a small number of additional fixed-geometry calculations, which are used to train a machine learning model. However, as MLPT is based on thermodynamic perturbation theory (TPT), inaccuracies might arise when the starting point trajectory samples a configurational space which has a small overlap with that of the target approximations of interest. By considering case studies of molecules adsorbed in zeolites and several different density functional theory approximations, in this work we assess the accuracy of MLPT for ensemble total energies and enthalpies of adsorption. It is shown that problematic cases can be detected even without knowing reference results and that even in these situations it is possible to recover target level results within chemical accuracy by applying a machine-learning-based Monte Carlo (MLMC) resampling. Finally, on the basis of the ideas developed in this work, we assess and confirm the accuracy of recently published MLPT-based enthalpies of adsorption at the random phase approximation level, whose high computational cost would completely hinder a direct molecular dynamics simulation.

Quantum control using quantum memory.

We propose a new quantum numerical scheme to control the dynamics of a quantum walker in a two dimensional space-time grid. More specifically, we show how, introducing a quantum memory for each of the spatial grid, this result can be achieved simply by acting on the initial state of the whole system, and therefore can be exactly controlled once for all. As example we prove analytically how to encode in the initial state any arbitrary walker's mean trajectory and variance. This brings significantly closer the possibility of implementing dynamically interesting physics models on medium term quantum devices, and introduces a new direction in simulating aspects of quantum field theories (QFTs), notably on curved manifold.