Full-dimensional Schrödinger wavefunction calculations using tensors and quantum computers: the Cartesian...

Area of Science:

• Quantum Chemistry
• Computational Chemistry
• Quantum Computing

Background:

• Traditional quantum chemistry methods utilize particle separability within Slater-determinant representations.
• This approach faces limitations in computational scalability for complex systems.

Purpose of the Study:

• To explore an alternative quantum chemistry approach based on Cartesian component separability.
• To develop efficient computational methods for both classical and quantum computing.

Main Methods:

• Implementation of Cartesian component separability on classical computers using 3D grid-based methods.
• Development of a quantum computing algorithm for first-quantized quantum computational chemistry (QCC).

Main Results:

• Numerical calculations with four electrons achieved accuracy equivalent to full-CI with 10^15 Slater determinants.
• The quantum computing implementation shows significant reductions in qubit count and quantum gates.

Conclusions:

• Cartesian component separability offers a promising alternative for quantum chemistry calculations.
• This approach has the potential to dramatically reduce the resource requirements for quantum computational chemistry.