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Sergey Gusarov

Publications and source records attributed to Sergey Gusarov.

3 recordsLinked to original sources

Asymmetric Linear-Combination-of-Unitaries Realization of Quantum Convolution via Modular Adders

Discrete circular convolution over $\mathbb{Z}/N\mathbb{Z}$ is a linear operator and can be implemented on quantum hardware within the linear-combination-of-unitaries (LCU) framework. In this work, we make this connection explicit through an asymmetric-LCU formulation: circular convolution is the postselected block of a circuit whose controlled-shift unitary is modular addition on computational-basis states. The asymmetry is essential: fixing the postselection state to the uniform state $|u\rangle$ while supplying the kernel state $|\mathbf{b}\rangle$ as the input ancilla naturally preserves the complex coefficients $b_i$ within the block, whereas a symmetric overlap would yield $|b_i|^2$ weights and erase their phases. Accordingly, when $|\mathbf{a}\rangle$ and $|\mathbf{b}\rangle$ are supplied by upstream quantum routines, the convolution subroutine requires only the fixed uncompute $\mathrm{PREP}_u^\dagger$, completely avoiding the need for a kernel-dependent inverse preparation $\mathrm{PREP}_b^\dagger$. We then introduce a reversal matrix $J_n=X^{\otimes n}$ and define reflected shifts $\widetilde{L}_{i,n}=L_{i,n}J_n$. This symmetrization yields a recursive operator algebra for convolution that is natively compatible with LCU/block-encoding workflows. The resulting symmetrized operator differs from circular convolution only by one known input-side $J_n$ layer. Crucially, for real-valued kernels, the resulting operator $H_n(\mathbf{b})=\sum_i b_i\widetilde{L}_{i,n}$ is Hermitian, providing a direct Hermitian interface for quantum singular value transformation (QSVT) and related spectral transformations. Based on this framework, we present a transparent recursive construction, paired with an exactly equivalent optimized bitwise compilation of the same $\mathrm{SELECT}$ block. Finally, we evaluate implementation trade-offs and resource scaling under explicit cost-model conventions.

quant-ph

New approach for multiconfigurational Exchange-Correlation Functional

New density functional theory approach based on a complete active space self-consistent field (CASSCF) reference function in Extended Koopmans' approximation is discussed. Recently, the number of generalizations of density functional theory based on a multiconfigurational CASSCF reference function with exact exchange (CASDFT) was introduced. It was shown by one of the authors (Dr. Gusarov) that such a theory could be formulated by introducing a special form of exchange-correlation potential. To take into account an active space and to avoid double counting of correlation energy the dependence from on-top pair density as a new variable was introduced. Unfortunately, this requires a deep review and reparametrization of existing functional expressions which lead to additional computational difficulties. The presented approach does not require introducing additional variables (like on-top pair density, and based on Extended Koopmans' theorem (EKT) approximation for multiconfigurational wave function within CASSCF method.

physics.chem-ph

Single-sided-hydrogenated graphene: Density functional theorypredictions

Hydrogenation has proven to be an effective tool to open the bandgap of graphene. In the present density functional study we demonstrate that single-side-hydrogenated graphene is a semiconductor with an indirect bandgap of 1.89 eV, in between the gapless graphene and wide bandgap graphane. We show that its electronic structure and lattice characteristics are substantially different from those of graphene, graphone, or graphane. The lattice parameter and C-C bond length are found to be lengthened by 15% of those of graphene. Our binding energy analysis confirms that such a single sided hydrogenation leads to thermodynamically stable material.

cond-mat.mtrl-sci