Related papers: Path Integral Molecular Dynamics for Exact Quantum…
We solve numerically exactly a simple toy model to quantum general relativity or more properly to path integral on a curved space. We consider the thermal equilibrium of a quantum many body problem on the sphere, the surface of constant…
The experimental realisation of large scale many-body systems has seen immense progress in recent years, rendering full tomography tools for state identification inefficient, especially for continuous systems. In order to work with these…
We study the non-equilibrium dynamics of a coherently split one-dimensional (1d) Bose gas by measuring the full probability distribution functions of matter-wave interference. Observing the system on different length scales allows us to…
Building performance simulation (BPS) is critical for understanding building dynamics and behavior, analyzing performance of the built environment, optimizing energy efficiency, improving demand flexibility, and enhancing building…
The fracture simulation of random particle reinforced composite structures remains a challenge. Current techniques either assumed a homogeneous model, ignoring the microstructure characteristics of composite structures, or considered a…
The equivalence of thermodynamic ensembles is at the heart of statistical mechanics and central to our understanding of equilibrium states of matter. Recently, it has been shown that there is a formal connection between the dynamics of open…
Recent developments in path integral methodology have significantly reduced the computational expense of including quantum mechanical effects in the nuclear motion in ab initio molecular dynamics simulations. However, the implementation of…
Based on the path integral representation of the partition function of a many body system with separable two body interaction we propose a systematic extension of the perturbed static path approximation (PSPA) to lower temperatures.…
We investigate a thermally isolated quantum many-body system with an external control represented by a step protocol of a parameter. The propagator at each step of the parameter change is described by thermodynamic quantities under some…
A model for the thermodynamics of a quantum heat bath is introduced. Under the assumption that the bath molecules have finitely many degrees of freedom and are weakly interacting, we present a general derivation of the equation of state of…
The internal dynamics of strongly interacting systems and that of biomolecules such as proteins display several important analogies, despite the huge difference in their characteristic energy and length scales. For example, in all such…
One of the principal objectives of quantum thermodynamics is to explore quantum effects and their potential beneficial role in thermodynamic tasks like work extraction or refrigeration. So far, even though several papers have already shown…
The spectral features of water clusters provide important information on their structure and dynamics and can assist in deciphering the nature of the local environment of aqueous solutions in a variety of different conditions. Accurately…
Quantum embedding approaches involve the self-consistent optimization of a local fragment of a strongly correlated system, entangled with the wider environment. The `energy-weighted' density matrix embedding theory (EwDMET) was established…
We introduce expandable partial propensity direct method (EPDM) - a new exact stochastic simulation algorithm suitable for systems involving many interacting molecular species. The algorithm is especially efficient for sparsely populated…
Simulating time evolution is one of the most natural applications of quantum computers and is thus one of the most promising prospects for achieving practical quantum advantage. Here, we develop quantum algorithms to extract thermodynamic…
Molecular dynamics (MD) simulations are used in biochemistry, physics, and other fields to study the motions, thermodynamic properties, and the interactions between molecules. Computational limitations and the complexity of these problems,…
In this paper a novel computational technique for finite discrete approximation of continuous dynamical systems suitable for a significant class of biochemical dynamical systems is introduced. The method is parameterized in order to affect…
We perform benchmark simulations using the time-dependent variational approach with the multiple Davydov Ansatz (mDA) to study realtime nonequilibrium dynamics in a single qubit model coupled to two thermal baths with distinct temperatures.…
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…