Related papers: Accurate and Efficient Quantum Computations of Mol…
A generalized Bose-Hubbard model in a two-mode approximation is applied to study the rotational dynamics of a direct-current atomtronic quantum interference device. Modified values of on-site interaction and pair-tunneling parameters of the…
Quantum computing brings a promise of new approaches into computational quantum chemistry. While universal, fault-tolerant quantum computers are still not available, we want to utilize today's noisy quantum processors. One of their flagship…
We present a hardware-efficient optimization scheme for quantum chemistry calculations, utilizing the Sampled Quantum Diagonalization (SQD) method. Our algorithm, optimized SQD (SQDOpt), combines the classical Davidson method technique with…
While most work on the quantum simulation of chemistry has focused on computing energy surfaces, a similarly important application requiring subtly different algorithms is the computation of energy derivatives. Almost all molecular…
Quantum computers are ideal for solving chemistry problems due to their polynomial scaling with system size in contrast to classical computers which scale exponentially. Until now molecular energy calculations using quantum computing…
Quantum computational chemistry has emerged as an important application of quantum computing. Hybrid quantum-classical computing methods, such as variational quantum eigensolvers (VQE), have been designed as promising solutions to quantum…
Quantum simulations of chemistry in first quantization offer important advantages over approaches in second quantization including faster convergence to the continuum limit and the opportunity for practical simulations outside the…
We introduce a framework for the calculation of ground and excited state energies of bosonic systems suitable for near-term quantum devices and apply it to molecular vibrational anharmonic Hamiltonians. Our method supports generic reference…
Quantum computing is being extensively used in quantum chemistry, especially in simulating simple molecules and evaluating properties like the ground state energy, dipole moment, etc. The transformation of a molecular Hamiltonian from the…
The proposal for quantum computing with rare-earth-ion qubits in inorganic crystals makes use of the inhomogeneous broadening of optical transitions in the ions to associate individual qubits with ions responding to radiation in selected…
A new physical implementation for quantum computation is proposed. The vibrational modes of molecules are used to encode qubit systems. Global quantum logic gates are realized using shaped femtosecond laser pulses which are calculated…
In classical information theory, the Doeblin coefficient of a classical channel provides an efficiently computable upper bound on the total-variation contraction coefficient of the channel, leading to what is known as a strong…
We present quantum algorithms, for Hamiltonians of linear combinations of local unitary operators, for Hamiltonian matrix-vector products and for preconditioning with the inverse of shifted reduced Hamiltonian operator that contributes to…
We propose an efficient and almost optimal scheme for measuring molecular Hamiltonians in quantum chemistry on quantum computers, which requires $2N^2$ distinct measurements in the leading order with $N$ being the number of molecular…
The calculation time for the energy of atoms and molecules scales exponentially with system size on a classical computer but polynomially using quantum algorithms. We demonstrate that such algorithms can be applied to problems of chemical…
Variational quantum eigensolver (VQE) is demonstrated to be the promising methodology for quantum chemistry based on near-term quantum devices. However, many problems are yet to be investigated for this methodology, such as the influences…
Simulating molecules is believed to be one of the early-stage applications for quantum computers. Current state-of-the-art quantum computers are limited in size and coherence, therefore optimizing resources to execute quantum algorithms is…
The ability of quantum computers to overcome the exponential memory scaling of many-body problems is expected to transform quantum chemistry. Quantum algorithms require accurate representations of electronic states on a quantum device, but…
We present an efficient quantum algorithm for beyond-Born-Oppenheimer molecular energy computations. Our approach combines the quantum full configuration interaction method with the nuclear orbital plus molecular orbital (NOMO) method. We…
H\"uckel molecular orbital (HMO) theory provides a semi-empirical treatment of the electronic structure in conjugated {\pi}-electronic systems. A scalable system-agnostic execution of HMO theory on a quantum computer is reported here based…