Related papers: Computational Chemistry on Quantum Computers
The physics of quantum mechanics is the inspiration for, and underlies, quantum computation. As such, one expects physical intuition to be highly influential in the understanding and design of many quantum algorithms, particularly…
The regular structures obtained by optical lattice technology and their behaviour are analysed from the quantum information perspective. Initially, we demonstrate that a triangular optical lattice of two atomic species, bosonic or…
For many-body methods such as MCSCF and CASSCF, in which the number of one-electron orbitals are optimized and independent of basis set used, there are no problems with using plane-wave basis sets. However, for methods currently used in…
In this study, we develop and implement a specialized coupled-cluster (CC) approach tailored for accurately describing atoms and molecules in strong magnetic fields. Using the open-source Ghent Quantum Chemistry Package (\texttt{GQCP}) in…
We propose an iterative algorithm to simulate the dynamics generated by any $n$-qubit Hamiltonian. The simulation entails decomposing the unitary time evolution operator $U$ (unitary) into a product of different time-step unitaries. The…
We present the Quantum Paldus Transform: an efficient quantum algorithm for block-diagonalising fermionic, spin-free Hamiltonians in the second quantisation. Our algorithm implements an isometry between the occupation number basis of a…
We present a unitary control pulse design method for a scalable quantum computer architecture based on electron spins in lateral quantum dots. We employ simultaneous control of spin interactions and derive the functional forms of spin…
We provide a quantum algorithm for simulating the dynamics of sparse Hamiltonians with complexity sublogarithmic in the inverse error, an exponential improvement over previous methods. Specifically, we show that a $d$-sparse Hamiltonian $H$…
Advancing quantum technologies requires precise and robust coherent control of quantum systems. Robust higher-order Hamiltonian engineering is essential for high-precision control and for accessing effective dynamics absent at zeroth order.…
Variational algorithms have received significant attention in recent years due to their potential to solve practical problems using noisy intermediate-scale quantum (NISQ) devices. A fundamental step of these algorithms is the evaluation of…
We show how a quantum computer may efficiently simulate a disordered Hamiltonian, by incorporating a pseudo-random number generator directly into the time evolution circuit. This technique is applied to quantum simulation of few-body…
We show how to apply the quantum adiabatic algorithm directly to the quantum computation of molecular properties. We describe a procedure to map electronic structure Hamiltonians to 2-local qubit Hamiltonians with a small set of physically…
We present a non-perturbative framework for deriving effective Hamiltonians that describe low-energy excitations in quantum many-body systems. The method combines block diagonalization based on the Cederbaum--Schirmer--Meyer transformation…
We present a quantum algorithm for simulating quantum chemistry with gate complexity $\tilde{O}(N^{1/3} \eta^{8/3})$ where $\eta$ is the number of electrons and $N$ is the number of plane wave orbitals. In comparison, the most efficient…
We propose an approximate mapping of a molecular Hamiltonian to a Hamiltonian of qubits, which allows for high accuracy quantum chemistry calculations of vertical excitation energies of some molecules. The mapping is based on separating of…
Simulating plasma physics on quantum computers is difficult because most problems of interest are nonlinear, but quantum computers are not naturally suitable for nonlinear operations. In weakly nonlinear regimes, plasma problems can be…
In quantum simulation, many-body phenomena are probed in controllable quantum systems. Recently, simulation of Bose-Hubbard Hamiltonians using cold atoms revealed previously hidden local correlations. However, fermionic many-body Hubbard…
We present the quantum computation of nuclear observables where the operators of interest are first decomposed in terms of the linear combination of unitaries. Then we utilise the Hadamard test and the linear combination of unitaries (LCU)…
NISQ era devices suffer from a number of challenges like limited qubit connectivity, short coherence times and sizable gate error rates. Thus, quantum algorithms are desired that require shallow circuit depths and low qubit counts to take…
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…