TY - JOUR
T1 - Full-dimensional Schrödinger wavefunction calculations using tensors and quantum computers
T2 - the Cartesian component-separated approach
AU - Poirier, Bill
AU - Jerke, Jonathan
N1 - Publisher Copyright:
© the Owner Societies.
PY - 2022/2
Y1 - 2022/2
N2 - Traditional methods in quantum chemistry rely on Hartree-Fock-based Slater-determinant (SD) representations, whose underlying zeroth-order picture assumes separability by particle. Here, we explore a radically different approach, based on separability by Cartesian component, rather than by particle [J. Jerke and B. Poirier, J. Chem. Phys., 2018, 148, 104101]. The approach appears to be very well suited for 3D grid-based methods in quantum chemistry, and thereby also for so-called “first-quantized” quantum computing. We first present an overview of the approach as implemented on classical computers, including numerical results that justify performance claims. In particular, we perform numerical calculations with four explicit electrons that are equivalent to full-CI matrix diagonalization with nearly 1015 SDs. We then present an implementation for quantum computers for which the number of quantum gates (and to a lesser extent, the number of qubits) can be dramatically reduced, in comparison with other quantum circuitry that has been envisioned for implementing first-quantized “quantum computational chemistry” (QCC).
AB - Traditional methods in quantum chemistry rely on Hartree-Fock-based Slater-determinant (SD) representations, whose underlying zeroth-order picture assumes separability by particle. Here, we explore a radically different approach, based on separability by Cartesian component, rather than by particle [J. Jerke and B. Poirier, J. Chem. Phys., 2018, 148, 104101]. The approach appears to be very well suited for 3D grid-based methods in quantum chemistry, and thereby also for so-called “first-quantized” quantum computing. We first present an overview of the approach as implemented on classical computers, including numerical results that justify performance claims. In particular, we perform numerical calculations with four explicit electrons that are equivalent to full-CI matrix diagonalization with nearly 1015 SDs. We then present an implementation for quantum computers for which the number of quantum gates (and to a lesser extent, the number of qubits) can be dramatically reduced, in comparison with other quantum circuitry that has been envisioned for implementing first-quantized “quantum computational chemistry” (QCC).
UR - http://www.scopus.com/inward/record.url?scp=85124798372&partnerID=8YFLogxK
U2 - 10.1039/d1cp02036f
DO - 10.1039/d1cp02036f
M3 - Article
C2 - 35113096
AN - SCOPUS:85124798372
SN - 1463-9076
VL - 24
SP - 4437
EP - 4454
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
IS - 7
ER -