Related papers: Implicit solvent sample-based quantum diagonalizat…
Understanding complex chemical systems -- such as biomolecules, catalysts, and novel materials -- is a central goal of quantum simulations. Near-term strategies hinge on the use of variational quantum eigensolver (VQE) algorithms combined…
Accurately capturing electron correlation in large-scale molecular systems remains one of the foremost challenges in quantum chemistry and a primary driver for the development of quantum algorithms. Classical configuration-interaction…
A better understanding of interfacial mechanisms is needed to improve the performances of electrochemical devices. Yet, simulating an electrode surface at fixed electrolyte composition remains a challenge. Here we apply a finite electric…
The quantum phase transitions provide a paradigm for studying collective quantum phenomena that are a result of competing non-commuting interactions. This paper will study the ground state properties and quantum critical dynamics of the…
Simulating quantum dynamics is expected to be performed more easily on a quantum computer than on a classical computer. However, the currently available quantum devices lack the capability to implement fault-tolerant quantum algorithms for…
The Intrinsic Surface Finite Element Method (ISFEM) was recently proposed to solve Partial Differential Equations (PDEs) on surfaces. ISFEM proceeds by writing the PDE with respect to a local coordinate system anchored to the surface and…
In this paper we consider the modelling and simulation of open quantum systems from a device engineering perspective. We derive master equations at different levels of approximation for a Superconducting Quantum Interference Device (SQUID)…
Simulating electronic structure on a quantum computer requires encoding of fermionic systems onto qubits. Common encoding methods transform a fermionic system of $N$ spin-orbitals into an $N$-qubit system, but many of the fermionic…
Computational fluid dynamics lies at the heart of many issues in science and engineering, but solving the associated partial differential equations remains computationally demanding. With the rise of quantum computing, new approaches have…
Quantum simulation is one of the key applications of quantum computing, which accelerates research and development in the fields such as chemistry and material science. The recent development of noisy intermediate-scale quantum (NISQ)…
Exploiting multiple modes in a quantum acoustic device could enable applications in quantum information in a hardware-efficient setup, including quantum simulation in a synthetic dimension and continuous-variable quantum computing with…
Quasicentroid molecular dynamics (QCMD) is a path-integral method for approximating nuclear quantum effects in dynamics simulations, which has given promising results for gas- and condensed-phase water. Here, by simulating the infrared…
Distributed point charge models (DCM) and their minimal variants (MDCM) have been integrated with tools widely used for condensed-phase simulations, including a virial-based barostat and a slow-growth algorithm for thermodynamic…
We present a new hybrid lattice-Boltzmann and Langevin molecular dynamics scheme for simulating the dynamics of suspensions of spherical colloidal particles. The solvent is modeled on the level of the lattice-Boltzmann method while the…
We investigate crystal nucleation in supersaturated colloid suspensions using enhanced molecular dynamics simulations augmented with machine learning techniques. The simulations reveal that crystallization in the model colloidal system…
Entangled quantum states are essential ingredients for many quantum technologies, but they must be validated before they are used. As a full characterization is prohibitively resource-intensive, recent work has focused on developing methods…
Quantum chemistry simulations of some industrially relevant molecules are reported, employing variational quantum algorithms for near-term quantum devices. The energies and dipole moments are calculated along the dissociation curves for…
We present the theory and implementation of a Poisson-Boltzmann implicit solvation model for electrolyte solutions. This model can be combined with arbitrary electronic structure methods that provide an accurate charge density of the…
The rheological behaviour of a polymer was investigated by performing numerical simulations in complex flow and comparing them to experiments. For our simulations, we employed a Smoothed Particle Hydrodynamics scheme, utilizing an integral…
We develop a quantum embedding method that enables accurate and efficient treatment of interactions between molecules and an environment, while explicitly including many-body correlations. The molecule is composed of classical nuclei and…