相关论文: A Quantum Algorithm to Calculate Band Structure at…

Adaptive quantum design identifies the best broken-symmetry configurations of atoms and molecules that enable a desired target function response. In this work, numerical optimization is used to design atomic clusters with specified…

We present an approach to solid-state electronic-structure calculations based on the finite-element method. In this method, the basis functions are strictly local, piecewise polynomials. Because the basis is composed of polynomials, the…

Quantum simulation of molecular electronic structure is one of the most promising applications of quantum computing. However, achieving chemically accurate predictions for strongly correlated systems requires quantum phase estimation (QPE)…

We propose a state-specific orbital optimization scheme for improving the accuracy of excited states of the electronic structure Hamiltonian for the use on near-term quantum computers, which can be combined with any overlap-based…

Quantum annealing (QA) has emerged as a powerful technique to solve optimization problems by taking advantages of quantum physics. In QA process, a bottleneck that may prevent QA to scale up is minor embedding step in which we embed…

Quantum computers promise to revolutionise electronic simulations by overcoming the exponential scaling of many-electron problems. While electronic wave functions can be represented using a product of fermionic unitary operators, shallow…

Practical applications of quantum computing depend on fault-tolerant devices with error correction. Today, the most promising approach is a class of error-correcting codes called surface codes. We study the problem of compiling quantum…

We consider the eigenvalue problem of a kinetic collision operator for a quantum Brownian particle interacting with a one-dimensional chain. The quantum nature of the system gives rise to a difference operator. For the one-dimensional case,…

If a quantum computer is stabilized by fault-tolerant quantum error correction (QEC), then most of its resources (qubits and operations) are dedicated to the extraction of error information. Analysis of this process leads to a set of…

A central roadblock in the realization of variational quantum eigensolvers on quantum hardware is the high overhead associated with measurement repetitions, which hampers the computation of complex problems, such as the simulation of mid-…

Computing many-body ground state energies and resolving electronic structure calculations are fundamental problems for fields such as quantum chemistry or condensed matter. Several quantum computing algorithms that address these problems…

Background: Understanding electronic interactions in protein active sites is fundamental to drug discovery and enzyme engineering, but remains computationally challenging due to exponential scaling of quantum mechanical calculations.…

Quantum computers have the potential to advance material design and drug discovery by performing costly electronic structure calculations. A critical aspect of this application requires optimizing the limited resources of the quantum…

Efficient preparation of arbitrary entangled quantum states is crucial for quantum computation. This is particularly important for noisy intermediate scale quantum simulators relying on variational hybrid quantum-classical algorithms. To…

We recently found that the electromagnetic scattering problem can be very fast in an approach expressing the fields in terms of orthonormal basis functions. In this paper we apply computational conformal geometry with the conformal energy…

A state-of-the-art method that combines a quantum computational algorithm and machine learning, so-called quantum machine learning, can be a powerful approach for solving quantum many-body problems. However, the research scope in the field…

Quantum chemical calculations have attracted much attention as a practical application of quantum computing. Quantum computers can prepare superpositions of electronic states with various numbers of electrons on qubits. This special feature…

The emerging field of quantum simulation of many-body systems is widely recognized as a very important application of quantum computing. A crucial step towards its realization in the context of many-electron systems requires a rigorous…

Systematic and automatic calculations of the electronic band structure are a crucial component of computationally-driven high-throughput materials screening. An algorithm, for any crystal, to derive a unique description of the crystal…

As power systems expand, solving the Unit Commitment Problem (UCP) becomes increasingly challenging due to the dimensional catastrophe, and traditional methods often struggle to balance computational efficiency and solution quality. To…