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Quantum computing has shown great potential in various quantum chemical applications such as drug discovery, material design, and catalyst optimization. Although significant progress has been made in quantum simulation of simple molecules,…
Simulating chemical dynamics is computationally challenging, especially for nonadiabatic dynamics, where numerically exact classical simulations scale exponentially with system size, becoming intractable for even small molecules. On quantum…
Simulations of quantum dynamics are a key application of near term quantum computing, but are hindered by the twin challenges of noise and small device scale, which limit the executable circuit depths and the number of qubits the algorithm…
We discuss the Lattice Boltzmann-Particle Dynamics (LBPD) multiscale paradigm for the simulation of complex states of flowing matter at the interface between Physics, Chemistry and Biology. In particular, we describe current large-scale…
Heterogeneous multiscale methods (HMM) combine molecular accuracy of particle-based simulations with the computational efficiency of continuum descriptions to model flow in soft matter liquids. In these schemes, molecular simulations…
The computational complexity of simulating the dynamics of physical quantum systems is a central question at the interface of quantum physics and computer science. In this work, we address this question for the simulation of exponentially…
We investigate various variants of the Hermitean version of the Local Bosonic Algorithm proposed by M. L\"uscher. The model used is two-dimensional Quantum Electrodynamics (QED) with two flavours of massive Wilson fermions. The simplicity…
Supersymmetric models are grounded in the intriguing concept of a hypothetical symmetry that relates bosonic and fermionic particles. This symmetry has profound implications, offering valuable extensions to the Standard Model of particle…
An exact approach to compute physical properties for general multi-electronic-state (MES) systems in thermal equilibrium is presented. The approach is extended from our recent progress on path integral molecular dynamics (PIMD) [J. Chem.…
We show that molecular spin qudits provide an ideal platform to simulate the quantum dynamics of photon fields strongly interacting with matter. The basic unit of the proposed molecular quantum simulator can be realized by a simple dimer of…
High-resolution simulations of particle-based kinetic plasma models typically require a high number of particles and thus often become computationally intractable. This is exacerbated in multi-query simulations, where the problem depends on…
The exact evaluation of the molecular ground state in quantum chemistry requires an exponentially increasing computational cost. Quantum computation is a promising way to overcome the exponential problem using polynomial-time quantum…
Across many plasma applications, the underlying phenomena and interactions among the involved processes are known to exhibit three-dimensional characteristics. Furthermore, the global properties and evolution of plasma systems are often…
In quantum/classical (QM/CM) partitioning methods for multi-scale modeling, one is often forced to introduce uncontrolled phenomenological effects of the environment (CM) in the quantum (QM) domain as ab initio quantum calculations are…
Beam-splitter operations are an indispensable resource for processing quantum information encoded in bosonic modes. However, in hybrid quantum systems, it can be challenging to implement reliable beam-splitters between two distinct bosonic…
Bosonic modes have wide applications in various quantum technologies, such as optical photons for quantum communication, magnons in spin ensembles for quantum information storage and mechanical modes for reversible microwave-to-optical…
The simulation of strongly correlated fermionic systems remains one of the most significant challenges in computational physics due to the exponential growth of the Hilbert space and the fermionic sign problem. In this work, we present a…
Coulomb interaction, following an inverse-square force-law, quantifies the amount of force between two stationary and electrically charged particles. The long-range nature of Coulomb interactions poses a major challenge to molecular…
Boson Sampling is a computational task strongly believed to be hard for classical computers, but efficiently solvable by orchestrated bosonic interference in a specialised quantum computer. Current experimental schemes, however, are still…
Preserving quantum coherence with the increase of a system's size and complexity is a major challenge. Molecules, with their diverse sizes and complexities and many degrees of freedom, are an excellent platform for studying the transition…