Related papers: High Order Path Integrals Made Easy
We present a numerical path-integral iteration scheme for the low dimensional reduced density matrix of a time-dependent quantum dissipative system. Our approach simultaneously accounts for the combined action of a microscopically modelled…
Methods for electronic structure based on Gaussian and molecular orbital discretizations offer a well established, compact representation that forms much of the foundation of correlated quantum chemistry calculations on both classical and…
These lectures are intended for graduate students who want to acquire a working knowledge of path integral methods in a wide variety of fields in physics. In general the presentation is elementary and path integrals are developed in the…
Quantum dynamics can be simulated on a quantum computer by exponentiating elementary terms from the Hamiltonian in a sequential manner. However, such an implementation of Trotter steps has gate complexity depending on the total Hamiltonian…
Fractionation of isotopes among distinct molecules or phases is a quantum effect which is often exploited to obtain insights on reaction mechanisms, biochemical, geochemical and atmospheric phenomena. Accurate evaluation of isotope ratios…
An approach to derive low-complexity models describing thermal radiation for the sake of simulating the behavior of electric arcs in switchgear systems is presented. The idea is to approximate the (high dimensional) full-order equations,…
Path integrals for particles in curved spaces can be used to compute trace anomalies in quantum field theories, and more generally to study properties of quantum fields coupled to gravity in first quantization. While their construction in…
A molecular understanding of how protein function is related to protein structure will require an ability to understand large conformational changes between multiple states. Unfortunately these states are often separated by high free energy…
The complexity of the standard hierarchy of quantum chemistry methods is not invariant to the choice of representation. This work explores how the scaling of common quantum chemistry methods can be reduced using real-space, momentum-space,…
We propose a path integral formulation for scale invariant quantum field theories. We do it by modifying the functional integration measure in such a way that the partition function is always exactly scale invariant, at the cost of having…
We present a simple and accurate computational method, which facilitates ab-initio path-integral molecular dynamics simulations, where the quantum mechanical nature of the nuclei is explicitly taken into account, at essentially no…
We present a novel method for the accurate numerical determination of the phase behavior of fluid mixtures having large particle size asymmetries. By incorporating the recently developed geometric cluster algorithm within a restricted Gibbs…
To describe non-equilibrium transport processes in a quantum device with infinite baths, we propose to formulate the problems as a reduced-order problem. Starting with the Liouville-von Neumann equation for the density-matrix, the…
The essence of the path integral method in quantum physics can be expressed in terms of two relations between unitary propagators, describing perturbations of the underlying system. They inherit the causal structure of the theory and its…
Quantum simulation promises to address many challenges in fields ranging from quantum chemistry to material science, and high-energy physics, and could be implemented in noisy intermediate-scale quantum devices. A challenge in building good…
An approach to evaluation of the smooth Feynman path integrals is developed for the study of quantum fluctuations of particles and fields in Euclidean time-space. The paths are described by sum of Gauss functions and are weighted with…
A new approach for integration of motion in many-body systems of interacting polyatomic molecules is proposed. It is based on splitting time propagation of pseudo-variables in a modified phase space, while the real translational and…
The accurate computational study of wavepacket nuclear dynamics is considered to be a classically intractable problem, particularly with increasing dimensions. Here we present two algorithms that, in conjunction with other methods developed…
We introduce an algorithm based on Generalized Dual Method (GDM) to efficiently study the dynamics of a particle in quasiperiodic environments without the need to use periodic approximations or to save the information of the vertices that…
In many natural and industrial applications, turbulent flows encompass some form of dispersed particles. Although this type of multiphase turbulent flow is omnipresent, its numerical modeling has proven to be a remarkably challenging…