Python for Quantum Chemistry - A Full Stack Programming Guide

Curtis L. Janssen

Zhichen Pu, Qiming Sun

Differentiable quantum chemistry with P SCF for molecules and materials at the mean-field level and beyond

Xin Zhan, Katherine Grace Johnson, Aniello Esposito +5 more

To address the growing needs for scalable High Performance Computing (HPC) and Quantum Computing (QC) integration, we present our HPC-QC full stack framework and its hybrid workload development capability with modular hardware/device-agnostic software integration approach. The latest development in extensible interfaces for quantum programming, dispatching, and compilation within existing mature HPC programming environment are demonstrated. Our HPC-QC full stack enables high-level, portable invocation of quantum kernels from commercial quantum SDKs within HPC meta-program in compiled languages (C/C++ and Fortran) as well as Python through a quantum programming interface library extension. An adaptive circuit knitting hypervisor is being developed to partition large quantum circuits into sub-circuits that fit on smaller noisy quantum devices and classical simulators. At the lower-level, we leverage Cray LLVM-based compilation framework to transform and consume LLVM IR and Quantum IR (QIR) from commercial quantum software frontends in a retargetable fashion to different hardware architectures. Several hybrid HPC-QC multi-node multi-CPU and GPU workloads (including solving linear system of equations, quantum optimization, and simulating quantum phase transitions) have been demonstrated on HPE EX supercomputers to illustrate functionality and execution viability for all three components developed so far. This work provides the framework for a unified quantum-classical programming environment built upon classical HPC software stack (compilers, libraries, parallel runtime and process scheduling).

Atanu Bhattacharya, E. R. Bernstein

Oliver G. Maupin, Andrew Baczewski, Peter J. Love +1 more

We present example quantum chemistry programs written with JaqalPaq, a python meta-programming language used to code in Jaqal (Just Another Quantum Assembly Language). These JaqalPaq algorithms are intended to be run on the Quantum Scientific Computing Open User Testbed (QSCOUT) platform at Sandia National Laboratories. Our exemplars use the variational quantum eigensolver (VQE) quantum algorithm to compute the ground state energies of the H2, HeH+, and LiH molecules. Since the exemplars focus on how to program in JaqalPaq, the calculations of the second-quantized Hamiltonians are performed with the PySCF python package, and the mappings of the fermions to qubits are obtained from the OpenFermion python package. Using the emulator functionality of JaqalPaq, we emulate how these exemplars would be executed on an error-free QSCOUT platform and compare the emulated computation of the bond-dissociation curves for these molecules with their exact forms within the relevant basis.

Sutor, R.S.