Related papers: Path integral molecular dynamics approximations of…
We study the dynamics of quantum excitations inside macromolecules which can undergo conformational transitions. In the first part of the paper, we use the path integral formalism to rigorously derive a set of coupled equations of motion…
Path integrals developed by Richard Feynman have been an important tool in Physics in studying quantum field theory. In mathematics, it has also been widely used in providing formal proofs in the study of Index theorem and asymptotic…
Simulating fermionic systems on a quantum computer requires representing fermionic states using qubits. The complexity of many simulation algorithms depends on the complexity of implementing rotations generated by fermionic…
High-energy physics simulations traditionally rely on classical Monte Carlo methods to model complex particle interactions, often incurring significant computational costs. In this paper, we introduce a novel quantum-enhanced simulation…
A possible solution of the notorious sign problem preventing direct Monte Carlo calculations for systems with non-zero chemical potential is to deform the integration region in the complex plane to a Lefschetz thimble. We investigate this…
We show in detail how the Jordan-Wigner transformation can be used to simulate any fermionic many-body Hamiltonian on a quantum computer. We develop an algorithm based on appropriate qubit gates that takes a general fermionic Hamiltonian,…
We describe a numerical algorithm for approximating the equilibrium-reduced density matrix and the effective (mean force) Hamiltonian for a set of system spins coupled strongly to a set of bath spins when the total system (system+bath) is…
Machine Learning Inter-atomic Potentials (MLIPs) have become a common tool in use by computational chemists due to their combination of accuracy and speed. Yet, it is still not clear how well these tools behave at or near transitions states…
We investigate strongly correlated many-body systems composed of bosons and fermions with a fully quantum treatment using the path-integral ground state method, PIGS. To account for the Fermi-Dirac statistics, we implement the fixed-node…
We introduce a novel approach for a fully quantum description of coupled electron-ion systems from first principles. It combines the variational quantum Monte Carlo (QMC) solution of the electronic part with the path integral (PI) formalism…
The notorious fermion sign problem, arising from fermion statistics, presents a fundamental obstacle to the numerical simulation of quantum many-body systems. Here, we introduce a framework that circumvents the sign problem in the studies…
Proton transfer reactions are fundamental to many chemical and biological systems, where quantum effects such as tunneling, delocalization, and zero-point motion play key kinetic control roles. However, classical methods capable of…
We consider how to accelerate fermionic molecular dynamics algorithms by introducing n pseudofermion fields coupled with the nth root of the fermionic kernel. This reduces the maximum pseudofermionic force, and thus allows a larger…
We present a reduced density operator for electronically open molecules by explicitly averaging over the environmental degrees of freedom of the composite Hamiltonian. Specifically, we include the particle-number non-conserving…
Simulating the dynamics of electrons and other fermionic particles in quantum chemistry, materials science, and high-energy physics is one of the most promising applications of fault-tolerant quantum computers. However, the overhead in…
The operator algebra of fermionic modes is isomorphic to that of qubits, the difference between them is twofold: the embedding of subalgebras corresponding to mode subsets and multiqubit subsystems on the one hand, and the parity…
The quantum dynamics of an electron in a uniform magnetic field is studied for geometries corresponding to integrable cases. We obtain the uniform asymptotic approximation of the WKB energies and wavefunctions for the semi-infinite plane…
The Hamiltonian cycle problem (HCP), which is an NP-complete problem, consists of having a graph G with n nodes and m edges and finding the path that connects each node exactly once. In this paper we compare some algorithms to solve a…
We develop a generic method to compute the dynamics induced by quenches in completely connected quantum systems. These models are expected to provide a mean-field description at least of the short time dynamics of finite dimensional system.…
The composite Fermion (CF) picture offers a simple intuitive way of understanding many of the surprising properties of a strongly interacting two-dimensional electron fluid in a large magnetic field. The simple way in which the mean field…