Related papers: From Classical to Quantum and Back: Hamiltonian Ad…
This report is concerned with the efficiency of numerical methods for simulating quantum spin systems, with the aim to implement an improved method for simulation of a time-dependent Hamiltonian that displays chirped pulses at a high…
Many popular methods for the calculation of chemical potentials rely on the insertion of test particles into the target system. In the case of liquids and liquid mixtures, this procedure increases in difficulty upon increasing density or…
This work introduces a Hamiltonian approach to regularization and linearization of central-force particle dynamics through a new canonical extension of the so-called "projective decomposition". The regularization scheme is formulated within…
The properties of molecules and materials containing light nuclei are affected by their quantum mechanical nature. Modelling these quantum nuclear effects accurately requires computationally demanding path integral techniques. Considerable…
Computational chemistry at the atomic level has largely branched into two major fields, one based on quantum mechanics and the other on molecular mechanics using classical force fields. Because of high computational costs, quantum…
This PhD thesis explores the potential of quantum computing to address computational challenges in high-energy physics (HEP). As the Standard Model (SM) leaves key questions unanswered and no signs of new physics have emerged since the…
It is now established that nuclear quantum motion plays an important role in determining water's hydrogen bonding, structure, and dynamics. Such effects are important to include in density functional theory (DFT) based molecular dynamics…
We investigate the quantum algorithm of Babbush et al. (arXiv:2303.13012v3) for simulating coupled harmonic oscillators, which promises exponential speedups over classical methods. Focusing on linearly connected oscillator chains, we bridge…
Nonequilibrium time evolution of large quantum systems is a strong candidate for quantum advantage. Variational quantum algorithms have been put forward for this task, but their quantum optimization routines suffer from trainability and…
We present a comprehensive study of quantum simulation methods and quantum simulators for classical computers. We first study an exhaustive set of 150+ simulators and quantum libraries. Then, we short-list the simulators that are actively…
Quantum simulation is a prominent application of quantum computers. While there is extensive previous work on simulating finite-dimensional systems, less is known about quantum algorithms for real-space dynamics. We conduct a systematic…
We develop classical simulation algorithms for adaptive quantum circuits that produce states with low levels of ``magic'' (i.e., non-stabilizerness). These algorithms are particularly well-suited to circuits with high rates of Pauli…
Optimally-shaped electromagnetic fields have the capacity to coherently control the dynamics of quantum systems and thus offer a promising means for controlling molecular transformations relevant to chemical, biological, and materials…
Decoherence of quantum hardware is currently limiting its practical applications. At the same time, classical algorithms for simulating quantum circuits have progressed substantially. Here, we demonstrate a hybrid framework that integrates…
The complex-scaling method can be used to calculate molecular resonances within the Born-Oppenheimer approximation, assuming the electronic coordinates are dilated independently of the nuclear coordinates. With this method, one will…
While quantum simulation is one of the most promising applications of modern quantum devices, accessible simulation times are fundamentally limited by finite coherence times due to omnipresent noise. Based on the ideas of relational…
Developing efficient path integral (PI) methods for atomistic simulations of vibrational spectra in heterogeneous condensed phases and interfaces has long been a challenging task. Here, we present the h-CMD method, short for hybrid centroid…
A new model of nonlinear charged quantum relativistic fluids is presented. This model can be discretized into Discrete Time Quantum Walks (DTQWs), and a new hybrid (quantum-classical) algorithm for implementing these walks on NISQ devices…
The Vlasov-Maxwell system of equations, which describes classical plasma physics, is extremely challenging to solve, even by numerical simulation on powerful computers. By linearizing and assuming a Maxwellian background distribution…
Artificial intelligence and machine learning have been widely adopted both in the industry and in everyday life, but at the cost of high compute demands. Recent studies show that implementing machine learning in physical systems in the deep…