Systematic Synthesis and Optimization of Reversible Quantum Circuits via MINLP, Toffoli Permutation, and Local Search

The synthesis of efficient reversible logic circuits is critical for fault-tolerant quantum computing (FTQC). The primary motivation of this work is to overcome the inherent disadvantages of existing synthesis techniques: approximate heuristic methods often miss optimal solutions, while pure exact computational methods suffer from combinatorial explosion on deep circuits. While the strict NCT library (NOT, CNOT, Toffoli) is often preferred due to the high cost of distilling non-Clifford states required for arbitrary gates, standard physical implementations frequently utilize the broader NCV library (NOT, CNOT, V, V-dagger), requiring the decomposition of Toffoli gates into five elementary operations. To bridge this gap, this paper presents a unified, highly scalable methodology for the optimal design of reversible circuits across both libraries. First, a Mixed-Integer Non-Linear Programming (MINLP) formulation, linearized for the high-performance IBM ILOG CPLEX solver, is introduced to automate the exact generation of globally optimal strict NCT topologies. Second, a systematic four-phase optimization framework is proposed to reduce NCV costs. By replacing Toffoli gates with specific NCV decompositions, permuting control lines to match subsequent linear gates, and applying exact local searches via an extended MINLP solver on bounded sliding windows, significant gate cancellations are achieved. Applying this methodology to prominent primitives (MIG, SAYEM, URG, TSG, and MKG), we match global NCT optimality constraints and achieve highly optimized NCV Quantum Costs of 7, 14, and 12 for the MIG, TSG, and MKG gates, respectively, establishing best-known upper bounds that significantly outperform heuristic literature benchmarks.