Related papers: Improving Condensed Phase Water Dynamics with Expl…
Quantum Monte Carlo methods are accurate and promising many body techniques for electronic structure calculations which, in the last years, are encountering a growing interest thanks to their favorable scaling with the system size and their…
We propose a numerical technique based on a combination of short-iterative Lanczos and exact diagonalization methods, suitable for simulating the time evolution of the reduced density matrix of a single qubit interacting with an…
Lie-algebraic and quantum-algebraic techniques are used in the analysis of thermodynamic properties of molecules and solids. The local anharmonic effects are described by a Morse-like potential associated with the $su(2)$ algebra. A…
The SAFT-0 is an equation of state (EOS) that considers the effects of molecular association based on the statistical association fluid theory (SAFT). This EOS recently showed relatively successful calculations of the phase-equilibrium…
In this work we explore how quantum scientific machine learning can be used to tackle the challenge of weather modelling. Using parameterised quantum circuits as machine learning models, we consider two paradigms: supervised learning from…
A shadow molecular dynamics scheme for flexible charge models is presented, where the shadow Born-Oppenheimer potential is derived from a coarse-grained approximation of range-separated density functional theory. The interatomic potential,…
Quantum annealing (QA) is a method for solving combinatorial optimization problems. We can estimate the computational time for QA using the adiabatic condition. The adiabatic condition consists of two parts: an energy gap and a transition…
Quantum computing presents a promising path toward precise quantum chemical simulations, particularly for systems that challenge classical methods. This work investigates the performance of the Variational Quantum Eigensolver (VQE) in…
The hyperfine transitions of the ground-rotational state of the hydroxyl radical (OH) have emerged as a versatile tracer of the diffuse molecular interstellar medium. We present a novel automated Gaussian decomposition algorithm designed…
Quantum chemistry simulations offer a cost-effective way for computational design of BODIPY photosensitizers with potential use in photodynamic therapy (PDT). However, accurate predictions of photophysical properties, such as excitation…
Parametrizing energy functions for ionic systems can be challenging. Here, the total energy function for an eutectic system consisting of water, SCN$^-$, K$^+$ and acetamide is improved vis-a-vis experimentally measured properties. Given…
We extend Expanded Wang-Landau (EWL) simulations beyond classical systems and develop the EWL method for systems modeled with a tight-binding Hamiltonian. We then apply the method to determine the partition function and thus all…
We compare recently proposed methods to compute the electronic state energies of the water molecule on a quantum computer. The methods include the phase estimation algorithm based on Trotter decomposition, the phase estimation algorithm…
The nuclear quantum effects of hydrogen play a significant role in determining the phase stability of water ice. Hydrogen-bond symmetrization occurs as hydrogen atoms tunnel in a double-well potential, ultimately occupying the midpoint…
We investigate the effect of nuclear quantum effects (NQEs) of hydrogen atoms on the elasticity of ice VII at high pressure and ambient temperature conditions using ab initio path-integral molecular dynamics (PIMD) calculations. We find…
The electron pair approximation offers a resource efficient variational quantum eigensolver (VQE) approach for quantum chemistry simulations on quantum computers. With the number of entangling gates scaling quadratically with system size…
Classical simulation of molecular systems is limited by exponential scaling, a hurdle quantum algorithms like Variational Quantum Eigensolvers (VQEs) aim to overcome. Although ADAPT-VQE enhances VQEs by dynamically building ans\"atze, it…
Accurate computation of non-covalent, intermolecular interaction energies is important to understand various chemical phenomena, and quantum computers are anticipated to accelerate it. Although the state-of-the-art quantum computers are…
Non-equilibrium dynamics have become a central research focus, exemplified by the counterintuitive Mpemba effect where initially hotter systems can cool faster than colder ones. Studied extensively in both classical and quantum regimes,…
The accelerated progress in manufacturing noisy intermediate-scale quantum (NISQ) computing hardware has opened the possibility of exploring its application in transforming approaches to solving computationally challenging problems. The…