Related papers: Even more efficient quantum computations of chemis…
Quantum computers hold promise to circumvent the limitations of conventional computing for difficult molecular problems. However, the accumulation of quantum logic errors on real devices represents a major challenge, particularly in the…
We discuss encodings of fermionic many-body systems by qubits in the presence of symmetries. Such encodings eliminate redundant degrees of freedom in a way that preserves a simple structure of the system Hamiltonian enabling quantum…
Quantum chemistry and materials science are among the most promising areas for demonstrating algorithmic quantum advantage and quantum utility due to their inherent quantum mechanical nature. Still, large-scale simulations of quantum…
Harnessing the full power of nascent quantum processors requires the efficient management of a limited number of quantum bits with finite lifetime. Hybrid algorithms leveraging classical resources have demonstrated promising initial results…
Solving partial differential equations for extremely large-scale systems within a feasible computation time serves in accelerating engineering developments. Quantum computing algorithms, particularly the Hamiltonian simulations, present a…
Simulating molecular systems on quantum computers requires efficient mappings from Fermionic operators to qubit operators. Traditional mappings such as Jordan-Wigner or Bravyi-Kitaev often produce high-weight Pauli terms, increasing circuit…
Quantum simulation of the electronic structure problem is one of the most researched applications of quantum computing. The majority of quantum algorithms for this problem encode the wavefunction using $N$ Gaussian orbitals, leading to…
We propose a quantum algorithm to simulate the dynamics in quantum chemistry problems. It is based on adding fresh qubits at each Trotter step, which enables a simpler implementation of the dynamics in the extended system. After each step,…
We propose a method for constructing $\texttt{PREPARE}$ circuits for quantum phase estimation of a molecular Hamiltonian in quantum chemistry by using variational optimization of quantum circuits solely on classical computers. The…
This article proposes a formalism which unifies Hamiltonian simulation techniques from different fields. This formalism leads to a competitive method to construct the Hamiltonian simulation with a comprehensible, simple-to-implement circuit…
Ionic pseudopotentials are widely used in classical simulations of materials to model the effective potential due to the nucleus and the core electrons. Modeling fewer electrons explicitly results in a reduction in the number of plane waves…
To simulate the real- and imaginary-time evolution of a many-electron system on a quantum computer based on the first-quantized formalism, we need to encode molecular orbitals (MOs) into qubit states for typical initial-state preparation.…
We present a reduced-scaling auxiliary-field quantum Monte Carlo (AFQMC) framework designed for large molecular systems and ensembles, with or without coupling to optical cavities. Our approach leverages the natural block sparsity of…
We develop new algorithms for Quantum Singular Value Transformation (QSVT), a unifying framework that encapsulates most known quantum algorithms and serves as the foundation for new ones. Existing implementations of QSVT rely on block…
Quantum Hamiltonian identification is important for characterizing the dynamics of quantum systems, calibrating quantum devices and achieving precise quantum control. In this paper, an effective two-step optimization (TSO) quantum…
We present a fully numerical framework for the optimization of molecule-specific quantum chemical basis functions within the quantics tensor train format using a finite-difference scheme. The optimization is driven by solving the…
Quantum arithmetic computation requires a substantial number of scratch qubits to stay reversible. These operations necessitate qubit and gate resources equivalent to those needed for the larger of the input or output registers due to state…
Solving atomic nuclei from first principles places enormous demands on computational resources, which grow exponentially with increasing number of particles and the size of the space they occupy. We present first quantum simulations based…
Quantum computing holds promise for revolutionizing computational chemistry simulations, particularly in drug discovery. However, current quantum hardware is limited by noise and scale, necessitating bridging technologies. This study…
We present an efficient quantum circuit for block encoding pairing Hamiltonian often studied in nuclear physics. Our block encoding scheme does not require mapping the creation and annihilation operators to the Pauli operators and…