Related papers: Path integral molecular dynamics approximations of…
Simulations that couple different classical molecular models in an adaptive way by changing the number of degrees of freedom on the fly, are available within reasonably consistent theoretical frameworks. The same does not occur when it…
An approximate treatment of exchange in finite-temperature path integral Monte Carlo simulations for fermions has been proposed. In this method, some of the fine details of density matrix due to permutations have been smoothed over or…
Many-electron problems pose some of the greatest challenges in computational science, with important applications across many fields of modern science. Fermionic quantum Monte Carlo (QMC) methods are among the most powerful approaches to…
The fermion sign problem constitutes one of the most fundamental obstacles in quantum many-body theory. Recently, it has been suggested to circumvent the sign problem by carrying out path integral simulations with a fictitious quantum…
Mapping fermionic operators to qubit operators is an essential step for simulating fermionic systems on a quantum computer. We investigate how the choice of such a mapping interacts with the underlying qubit connectivity of the quantum…
We combine ab initio path integral Monte Carlo (PIMC) simulations with fixed ion configurations from density functional theory molecular dynamics (DFT-MD) simulations to solve the electronic problem for hydrogen under warm dense matter…
Ab initio path integral Monte Carlo (PIMC) simulations constitute the gold standard for the estimation of a broad range of equilibrium properties of a host of interacting quantum many-body systems spanning conditions from ultracold atoms to…
Feynman path integrals provide an elegant, classically inspired representation for the quantum propagator and the quantum dynamics, through summing over a huge manifold of all possible paths. From computational and simulational…
Discretizations of the Feynman-Kac path integral representation of the quantum mechanical density matrix are investigated. Each infinite-dimensional path integral is approximated by a Riemann integral over a finite-dimensional function…
This thesis is split into two parts, which are united in the sense that they involve applying ideas from quantum information to fundamental physics. The first part is focused on examining discrete-time models in quantum computation…
The use of Bohmian mechanics as a practical tool for modeling non-relativistic quantum phenomena of matter provides clear evidence of its success, not only as a way to interpret the foundations of quantum mechanics, but also as a…
Applicability of Feynman path integral approach to numerical simulations of quantum dynamics in real time domain is examined. Coherent quantum dynamics is demonstrated with one dimensional test cases (quantum dot models) and performance of…
We present a new theoretical approach for the study of the phase diagram of interacting quantum particles: bosons, fermions or spins. In the neighborhood of a phase transition, the expected renormalization group structure is recovered both…
Partial differential equations (PDEs) are central to computational electromagnetics (CEM) and photonic design, but classical solvers face high costs for large or complex structures. Quantum Hamiltonian simulation provides a framework to…
Studying phase transitions in interacting quantum field theories generally requires the numerical study of the dynamical system on an N-dimensional lattice, which is, in most cases, computationally quite the challenging task even with…
This study employed an artificial intelligence-enhanced molecular simulation framework to enable efficient Path Integral Molecular Dynamics (PIMD) simulations. Owing to its modular architecture and high-throughput capabilities, the…
We address the problem of the minus sign sampling for two electron systems using the path integral approach. We show that this problem can be reexpressed as one of computing free energy differences and sampling the tails of statistical…
We study certain aspects of the effective, occasionally called collective, description of complex quantum systems within the framework of the path integral formalism, in which the environment is integrated out. Generalising the standard…
We present a massively parallel quantum Monte Carlo based implementation of real-space dynamical mean-field theory for general inhomogeneous correlated fermionic lattice systems. As a first application, we study magnetic order in a binary…
Near-term quantum processors are limited in terms of the number of qubits and gates they can afford. They nevertheless give unprecedented access to programmable quantum systems that can efficiently, although imperfectly, simulate quantum…