相关论文: A Quantum Computing Approach to Simulating Corrosi…
Among variational quantum algorithms designed for NISQ devices, ADAPT-VQE stands out for its robustness against barren plateaus, particularly in estimating molecular ground states. On the other hand, counterdiabatic algorithms have shown…
Accurate calculation of strongly correlated electronic systems requires proper treatment of both static and dynamic correlations, which remains challenging for conventional methods. To address this, we present VQE-PDFT,aquantum-classical…
Density functional theory (DFT) calculations of charged molecules and surfaces are critical to applications in electro-catalysis, energy materials and related fields of materials science. DFT implementations such as the Vienna ab-initio…
We investigate the potential of near-term quantum algorithms for solving partial differential equations (PDEs), focusing on a linear one-dimensional advection-diffusion equation as a test case. This study benchmarks a ground-state…
We present a self consistent field approach (SCF) within the Adaptive Derivative-Assembled Problem-Tailored Ansatz Variational Quantum Eigensolver (ADAPT-VQE) framework for efficient quantum simulations of chemical systems on near-term…
We present a numerical method for grand canonical density functional theory (DFT) tailored to solid-state systems, employing Gaussian-type orbitals as the primary basis. Our approach directly minimizes the grand canonical free energy using…
Quantum computing (QC) provides a promising avenue toward enabling quantum chemistry calculations, which are classically impossible due to a computational complexity that increases exponentially with system size. As fully fault-tolerant…
Anharmonic potential quantum system play crucial role in physics as they provide a more realistic description of oscillatory phenomena, which often deviate from the idealized harmonic model. However, simulating such system on classical…
We introduce and discuss a hybrid quantum-mechanics molecular-mechanics (QM-MM) approach for Car-Parrinello DFT simulations with pseudopotentials and planewaves basis, designed for the treatment of periodic systems. In this implementation…
Quantum algorithms for simulating large and complex molecular systems are still in their infancy, and surpassing state-of-the-art classical techniques remains an ever-receding goal post. A promising avenue of inquiry in the meanwhile is to…
Efficient hybrid DFT simulations of solid state materials would be extremely beneficial for computational chemistry and materials science, but is presently bottlenecked by difficulties in computing Hartree-Fock (HF) exchange with plane wave…
Accurately capturing electron correlation in large-scale molecular systems remains one of the foremost challenges in quantum chemistry and a primary driver for the development of quantum algorithms. Classical configuration-interaction…
Practical applicability of quantum optimisation on near term devices is constrained by limited qubit counts and hardware noise, which restricts the scalability of quantum optimisation algorithms for combinatorial problems. The simulation of…
Density-functional theory (DFT) has revolutionized computer simulations in chemistry and material science. A faithful implementation of the theory requires self-consistent calculations. However, this effort involves repeatedly diagonalizing…
Determining ground state energies of quantum systems by hybrid classical/quantum methods has emerged as a promising candidate application for near-term quantum computational resources. Short of large-scale fault-tolerant quantum computers,…
The development of quantum algorithms and their application to quantum chemistry has introduced new opportunities for solving complex molecular problems that are computationally infeasible for classical methods. In quantum chemistry, the…
Hybrid quantum-classical algorithms have been proposed to circumvent noise limitations in quantum computers. Such algorithms delegate only a calculation of the expectation value to the quantum computer. Among them, the Variational Quantum…
Variational quantum algorithms on bosonic quantum processors are an emerging paradigm for quantum chemistry calculations, exploiting the natural alignment between molecular structure and harmonic oscillator-based hardware. We introduce the…
Quantum simulation, one of the most promising applications of a quantum computer, is currently being explored intensely using the variational quantum eigensolver. The feasibility and performance of this algorithm depend critically on the…
The first principles density functional theory (DFT) calculations have been used to investigate the atomic and electronic properties of thiadiazole adsorption on the Si(001) surface. A (2x2) reconstructed clean substrate surface has been…