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Accurate and efficient prediction of electronic wavefunctions is central to ab initio molecular dynamics (AIMD) and electronic structure theory. However, conventional ab initio methods require self-consistent optimization of electronic…
We present an efficient algorithm for the all-electron periodic Coulomb matrix based on the Ewald summation combined with the Fourier-transformed Coulomb method. The short-range contributions involving compact densities are evaluated in…
Quantum computing has the potential to reduce the computational cost required for quantum dynamics simulations. However, existing quantum algorithms for coupled electron-nuclear dynamics simulation either require fault-tolerant devices, or…
We propose a practical, scalable, and efficient scheme for quantum computation using spatially separated matter qubits and single photon interference effects. The qubit systems can be NV-centers in diamond, Pauli-blockade quantum dots with…
Molecular vibrations underpin important phenomena such as spectral properties, energy transfer, and molecular bonding. However, obtaining a detailed understanding of the vibrational structure of even small molecules is computationally…
Simulating the unitary dynamics of a quantum system is a fundamental problem of quantum mechanics, in which quantum computers are believed to have significant advantage over their classical counterparts. One prominent such instance is the…
A unitary coupled-cluster (UCC) form for the wavefunction in the variational quantum eigensolver has been suggested as a systematic way to go beyond the mean-field approximation and include electron correlation in solving quantum chemistry…
Several methods are available to compute the anharmonicity in semi-rigid molecules. However, such methods are not routinely employed yet because of their large computational cost, especially for large molecules. The potential energy surface…
Implementing variational quantum algorithms with noisy intermediate-scale quantum machines of up to a hundred qubits is nowadays considered as one of the most promising routes towards achieving a quantum practical advantage. In multiqubit…
In classical computational chemistry, the coupled-cluster ansatz is one of the most commonly used $ab~initio$ methods, which is critically limited by its non-unitary nature. The unitary modification as an ideal solution to the problem is,…
An accurate description of electron transport at a molecular level requires a precise treatment of quantum effects. These effects play a crucial role in determining the electron transport properties of single molecules, such as…
Realizing error-corrected logical qubits is a central goal for the current development of digital quantum computers. Neutral atoms offer the opportunity to coherently shuttle atoms for realizing efficient quantum error correction based on…
To minimise systematic errors in Monte Carlo simulations of charged particles, long range electrostatic interactions have to be calculated accurately and efficiently. Standard approaches, such as Ewald summation or the naive application of…
Quantum computing and quantum Monte Carlo (QMC) are respectively the state-of-the-art quantum and classical computing methods for understanding many-body quantum systems. Here, we propose a hybrid quantum-classical algorithm that integrates…
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…
Computing the electronic structure of molecules with high precision is a central challenge in the field of quantum chemistry. Despite the enormous success of approximate methods, tackling this problem exactly with conventional computers is…
An accurate description of strong correlation is quintessential for the exploration of emerging chemical phenomena. While near-term variational quantum algorithms provide a theoretically scalable framework for quantum chemical problems, the…
The simulation of chemistry is among the most promising applications of quantum computing. However, most prior work exploring algorithms for block-encoding, time-evolving, and sampling in the eigenbasis of electronic structure Hamiltonians…
The quantum computation of electronic energies can break the curse of dimensionality that plagues many-particle quantum mechanics. It is for this reason that a universal quantum computer has the potential to fundamentally change…
Electronic structure calculation of atoms and molecules, in the past few decades has largely been dominated by density functional methods. This is primarily due to the fact that this can account for electron correlation effects in a…