Related papers: Quantum algorithm for Ewald summation based comput…
Many claims of computational advantages have been made for quantum computing over classical, but they have not been demonstrated for practical problems. Here, we present algorithms for solving time-dependent PDEs, with particular reference…
The quantum Fourier transform (QFT) plays an important role in many known quantum algorithms such as Shor's algorithm for prime factorisation. In this paper we show that the QFT algorithm can, on a restricted set of input states, be…
The method of McCurdy, Baertschy, and Rescigno, J. Phys. B, 37, R137 (2004) is generalized to obtain a straightforward, surprisingly accurate, and scalable numerical representation for calculating the electronic wave functions of molecules.…
Hybrid quantum mechanics / molecular mechanics (QM/MM) models successfully describe the properties of biological macromolecules. However, most QM/MM methodologies are constrained to unrealistic gas phase models, thus limiting their…
In the Hamiltonian formulation, Quantum Field Theory calculations scale exponentially with spatial volume, making real-time simulations intractable on classical computers and motivating quantum computation approaches. In Hamiltonian…
It is exponentially hard to simulate quantum systems by classical algorithms, while quantum computer could in principle solve this problem polynomially. We demonstrate such an quantum-simulation algorithm on our NMR system to simulate an…
Quantum algorithms offer significant speed-ups over their classical counterparts in various applications. In this paper, we develop quantum algorithms for the Kalman filter widely used in classical control engineering using the block…
The Vlasov-Maxwell system of equations, which describes classical plasma physics, is extremely challenging to solve, even by numerical simulation on powerful computers. By linearizing and assuming a Maxwellian background distribution…
In recent years, energy correlators have emerged as powerful observables for probing the fragmentation dynamics of high-energy collisions. We introduce the first numerical strategy for calculating energy correlators using the Hamiltonian…
This work presents a quantum algorithm for solving linear systems of equations of the form $\mathbf{A}{\frac{\mathbf{\partial f}}{\mathbf{\partial x}}} = \mathbf{B}\mathbf{f}$, based on the Quantum Singular Value Transformation (QSVT). The…
We employ quantum circuit learning to simulate quantum field theories (QFTs). Typically, when simulating QFTs with quantum computers, we encounter significant challenges due to the technical limitations of quantum devices when implementing…
This paper presents a quantum algorithm for efficiently computing partial sums and specific weighted partial sums of quantum state amplitudes. Computation of partial sums has important applications, including numerical integration,…
Accurately solving the Schr\"odinger equation remains a central challenge in computational physics, chemistry, and materials science. Here, we propose an alternative eigenvalue problem based on a system's autocorrelation function, avoiding…
Quantum-mechanically-driven charge polarization and charge transfer are ubiquitous in biomolecular systems, controlling reaction rates, allosteric interactions, ligand-protein binding, membrane transport, and dynamically-driven structural…
We develop a computational method for modeling electrostatic interactions of arbitrarily-shaped, polarizable objects on colloidal length scales, including colloids/nanoparticles, polymers, and surfactants, dispersed in explicit ion…
Quantum computing architectures require an accurate and efficient description in terms of many-electron states. Recent implementations include quantum dot arrays, where the ground state of a multi q-bit system can be altered by voltages…
A ubiquitous approach to obtain transferable machine learning-based models of potential energy surfaces for atomistic systems is to decompose the total energy into a sum of local atom-centred contributions. However, in many systems…
Quantum algorithm is an algorithm for solving mathematical problems using quantum systems encoded as information, which is found to outperform classical algorithms in some specific cases. The objective of this study is to develop a quantum…
The contour integrals, occurring in the arbitrary-order phase-integral quantization conditions given in a previous paper, are in the first- and third-order approximations expressed in terms of complete elliptic integrals in the case that…
Accurately predicting response properties of molecules such as the dynamic polarizability and hyperpolarizability using quantum mechanics has been a long-standing challenge with widespread applications in material and drug design. Classical…