Related papers: Path Integral Methods in Atomistic Modelling: An I…
The phase-integral method (PIM) is an asymptotic method of the geometrical optics or semi-classical type for solving approximately, but in many cases very accurately, a wide class of differential equations in physics. Unlike the related…
In this book, we provide a comprehensive introduction to the most recent advances in the application of machine learning methods in quantum sciences. We cover the use of deep learning and kernel methods in supervised, unsupervised, and…
We present a molecular simulation method to simultaneously find multiple transition pathways, and their associated free-energy profiles. The scheme extends path-metadynamics (PMD) [Phys. Rev. Lett. 109, 020601 (2012)] with multiple paths…
We present a brief review on the Impulse Approximation method to study processes of scattering off composite particles. We first construct the model in a non-relativistic fashion that enables us to extend the model to a covariant Impulse…
The polarizable embedding (PE) model is a fragment-based quantum-classical approach aimed at accurate inclusion of environment effects in quantum-mechanical response property calculations. The aim of this tutorial is to give insight into…
We use path integrals to calculate perturbative corrections to the correlation function of a particle under the action of nonlinear optical tweezers, both in the overdamped and underdamped regimes. In both cases, it is found that to leading…
I study several aspects of the path(st) integral we formulated in previous papers on energetic causal sets with Cortes and others. The focus here is on quantum field theories, including the standard model of particle physics. I show that…
In this paper I show how path integral techniques can be used to put measures on histories in "susceptible-infectious-recovered" (SIR)-type systems. The standard SIR solution emerges as the classical saddle point of the action describing…
We present a new method for the numerical calculation of canonical reaction rate constants in complex molecular systems, which is based on a path integral formulation of the flux-flux correlation function. Central is the partitioning of the…
This paper presents a tutorial overview of path integral (PI) control approaches for stochastic optimal control and trajectory optimization. We concisely summarize the theoretical development of path integral control to compute a solution…
While many good textbooks are available on Protein Structure, Molecular Simulations, Thermodynamics and Bioinformatics methods in general, there is no good introductory level book for the field of Structural Bioinformatics. This book aims…
Molecular Dynamics simulations are becoming a powerful tool for examining and predicting atomic and molecular processes in various environment. The present review shows how, in the fields of plasma physics, chemistry and interactions with…
Massively parallel computer architectures create new opportunities for the performance of long-timescale molecular dynamics (MD) simulations. Here, we introduce the path-accelerated molecular dynamics (PAMD) method that takes advantage of…
Recent times are witnessing rapid development in machine learning algorithm systems, especially in reinforcement learning, natural language processing, computer and robot vision, image processing, speech, and emotional processing and…
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…
Understanding the mechanisms underlying crystal formation is crucial. For most systems, crystallization typically goes through a nucleation process that involves dynamics that happen at short time and length scales. Due to this, molecular…
It is wellknown that the Feynman kernel for the free particle on the half-line can be expressed as a sum over classical paths if we take the contribution from the reflected path into account. The minus sign for the reflected path needs to…
Damped mechanical systems with various forms of damping are quantized using the path integral formalism. In particular, we obtain the path integral kernel for the linearly damped harmonic oscillator and a particle in a uniform gravitational…
We review the analytical methods of solving the stochastic equations for barrier-type dynamical behavior in plasma systems. The path-integral approach is examined as a particularly efficient method of determination of the statistical…
Accurate models for open quantum systems -- quantum states that have non-trivial interactions with their environment -- may aid in the advancement of a diverse array of fields, including quantum computation, informatics, and the prediction…