Related papers: Molecular Quantum Computations on a Protein
Developing devices that can reliably and accurately demonstrate the principles of superposition and entanglement is an on-going challenge for the quantum computing community. Modeling and simulation offer attractive means of testing early…
Easy and effective usage of computational resources is crucial for scientific calculations. Following our recent work of machine-learning (ML) assisted scheduling optimization [Ref: J. Comput. Chem. 2023, 44, 1174], we further propose 1)…
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 error correction (QEC) is believed to be essential for the realization of large-scale quantum computers. However, due to the complexity of operating on the encoded `logical' qubits, understanding the physical principles for building…
Despite the recent progress in quantum computational algorithms for chemistry, there is a dearth of quantum computational simulations focused on material science applications, especially for the energy sector, where next generation sorbing…
Simulating entangled atoms is a prerequisite to modeling quantum materials and remains an outstanding challenge for theory. I introduce a correlated wavefunction approach capable of simulating large entangled systems, and demonstrate its…
An architecture for a quantum computer is presented in which spins associated with donors in silicon function as qubits. Quantum operations on the spins are performed using a combination of voltages applied to gates adjacent to the spins…
The ability to selectively measure, initialize, and reuse qubits during a quantum circuit enables a mapping of the spatial structure of certain tensor-network states onto the dynamics of quantum circuits, thereby achieving dramatic resource…
Quantum bits have technological imperfections. Additionally, the capacity of a component that can be implemented feasibly is limited. Therefore, distributed quantum computation is required to scale up quantum computers. This dissertation…
Molecular biology and biochemistry interpret microscopic processes in the living world in terms of molecular structures and their interactions, which are quantum mechanical by their very nature. Whereas the theoretical foundations of these…
Quantum computers must meet extremely stringent qualitative and quantitative requirements on their qubits in order to solve real-life problems. Quantum circuit fragmentation techniques divide a large quantum circuit into a number of…
Simulations of collisions of fundamental particles on a quantum computer are expected to have an exponential advantage over classical methods and promise to enhance searches for new physics. Furthermore, scattering in scalar field theory…
A quantum computer is a hypothetical device in which the laws of quantum mechanics are used to introduce a degree of parallelism into computations and which could therefore significantly improve on the computational speed of a classical…
In this work, we present the first implementation of the face-centered cubic (FCC) lattice model for protein structure prediction with a quantum algorithm. Our motivation to encode the FCC lattice stems from our observation that the FCC…
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…
Quantum computing and AI have found a fruitful intersection in the field of natural language processing. We focus on the recently proposed DisCoCirc framework for natural language, and propose a quantum adaptation, QDisCoCirc. This is…
We present a novel multi-scale embedding scheme that links conventional QM/MM embedding and bootstrap embedding (BE) to allow simulations of large chemical systems on limited quantum devices. We also propose a mixed-basis BE scheme that…
Quantum circuit partitioning (QCP) is a hybrid quantum-classical approach that aims to simulate large quantum systems on smaller quantum computers. A quantum computation is divided into smaller subsystems and results of measurements on…
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)…
Standard approaches to quantum computing require significant overhead to correct for errors. The hardware size for conventional quantum processors in solids often increases linearly with the number of physical qubits, such as for transmon…