Difa Farhani Hakim, Teguh Budi Prayitno, Pak Shen Choong, Yanoar Pribadi Sarwono, Leong-Chuan Kwek
In resource-efficient near-term quantum computers, development on the variational quantum eigensolver (VQE) algorithm that improves the accuracy of electronic structure calculations while maintaining low-requirement quantum gate counts is indispensable. We integrate Slater-type orbitals within the VQE framework, where the ground-state energy minimization with respect to the Slater exponents is shown as a second-order dependence on these parameters, enhancing accuracy compared with the standard methods while maintaining the same number of qubits. Using the full configuration interaction energy as the cost function, optimized parameters for first- and second-row elements are reported and related to the shielding constant, indicating a need to revise the previously established Slater rules. The active space is improved by substantially contracting the orbital exponents of extended basis sets relative to minimal ones, hence capturing additional electron-correlation effects. By considering the geometric structure of the parameter space, quantum Slater-exponent optimization (Q-SEO) demonstrates accelerated convergence to the target ground state, characterized by distinct parameter trajectories. The integration of a decision tree with Q-SEO effectively mitigates error in noisy environments. © 2026 American Physical Society
Research Center for Quantum Physics, National Research and Innovation Agency (BRIN), South Tangerang, 15314, Indonesia; Department of Physics, Faculty of Mathematics and Natural Science, Jakarta State University, East Jakarta, 13220, Indonesia; Centre for Quantum Technologies, National University of Singapore, Singapore, 117543, Singapore; National Institute of Education, Nanyang Technological University, 1 Nanyang Walk, Singapore, 637616, Singapore; MajuLab, CNRS-UNS-NUS-NTU International Joint Research Unit, UMI 3654, Singapore, 117543, Singapore; Quantum Science and Engineering Centre, Nanyang Technological University, Singapore, 639798, Singapore
Research at a Glance
Register to unlock
Topics & SDG Alignment
Register to unlock
Collaboration
Register to unlock
Author Profile (Selected)
Register to unlock
References Overview
Register to unlock
Journal & Source
Register to unlock
Metadata & Integrity
Register to unlock