Related papers: Quantum-centric simulation of hydrogen abstraction…
The prospect of quantum computing with a potential exponential speed-up compared to classical computing identifies it as a promising method in the search for alternative future High Energy Physics (HEP) simulation approaches. HEP…
The simulation of strongly correlated fermionic systems remains one of the most significant challenges in computational physics due to the exponential growth of the Hilbert space and the fermionic sign problem. In this work, we present a…
Simulating the real-time dynamics of lattice gauge theories, underlying the Standard Model of particle physics, is a notoriously difficult problem where quantum simulators can provide a practical advantage over classical approaches. In this…
We report a new Quantum Mechanical/Molecular Dynamics (QM/MD) simulation loop to model the coupling between the electron and atom dynamics in solid/liquid interfacial systems. The method can describe simultaneously both the quantum…
The discretization approximation method commonly used to simulate the dynamics of quantum system coupled to the environment in continuum often suffers from the periodically partial recovery of initial state because of the effect of finite…
Hadron wavepackets are prepared and time evolved in the Schwinger model using 112 qubits of IBM's 133-qubit Heron quantum computer ibm_torino. The initialization of the hadron wavepacket is performed in two steps. First, the vacuum is…
Simulating the time-dynamics of quantum many-body systems was the original use of quantum computers proposed by Feynman, motivated by the critical role of quantum interactions between electrons in the properties of materials and molecules.…
We provide a systematic evaluation of the sample-based quantum diagonalization (SQD) method for electronic structure based on the W4-11 thermochemistry dataset, comprising 124 total atomization, 83 bond dissociation, 20 isomerization, 505…
In recent year, quantum image processing got a lot of attention in the field of image processing due to opportunity to place huge image data in quantum Hilbert space. Hilbert space or Euclidean space has infinite dimension to locate and…
A key objective of computational solid state physics is to predict electronic properties of periodic materials. However, electronic structure simulations based on density functional theory fail to predict experimental results if…
Decoherence of quantum hardware is currently limiting its practical applications. At the same time, classical algorithms for simulating quantum circuits have progressed substantially. Here, we demonstrate a hybrid framework that integrates…
We introduce a novel computational framework for excited-states molecular quantum dynamics simulations driven by quantum computing-based electronic-structure calculations. This framework leverages the fewest-switches surface-hopping method…
The quantum open-system simulation is an important category of quantum simulation. By simulating the thermalisation process at the zero temperature, we can solve the ground-state problem of quantum systems. To realise the open-system…
In this work, we introduce new methods for the quantization, decomposition, and extraction (from electromagnetic simulations) of lumped-element circuit models for superconducting quantum devices. Our flux-charge symmetric procedures center…
Sample-based quantum diagonalization (SQD) offers a powerful route to accurate quantum chemistry on noisy intermediate-scale quantum (NISQ) devices by combining quantum sampling with classical diagonalization. Here we introduce HSQD, a…
We propose and validate a framework for analog simulation of the Heisenberg spin model using a circuit quantum electrodynamics (circuit-QED) platform. Our method involves the Dyson-Maleev transformation, for which we develop a procedure to…
We conducted quantum simulations of strongly correlated systems using the quantum flow (QFlow) approach, which enables sampling large sub-spaces of the Hilbert space through coupled eigenvalue problems in reduced dimensionality active…
Structure-based virtual screening must address a combinatorial explosion arising from up to 10^60 drug-like molecules, multiple conformations of proteins and ligands, and all possible spatial translations and rotations of ligands within the…
Exact diagonalization (ED) of small model systems gives the thermodynamics of spin chains or quantum cell models at high temperature $T$. Density matrix renormalization group (DMRG) calculations of progressively larger systems are used to…
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…