Related papers: Ab-initio Dynamics of Rare Thermally Activated Rea…

In this work we develop a theory of correlated many-electron dynamics dressed by the presence of a finite-temperature harmonic bath. The theory is based on the ab-initio Hamiltonian, and thus well-defined apart from any phenomenological…

The coupling of excited states and ionic dynamics is the basic and challenging point for the materials response at extreme conditions. In laboratory, the intense laser produces transient nature and complexity with highly nonequilibrium…

We extend the ab initio molecular dynamics (AIMD) method based on density functional theory to the nonequilibrium situation where an electronic current is present in the electronic system. The dynamics is treated using the semi-classical…

We propose an ab-initio molecular dynamics method, capable to reduce dramatically the autocorrelation time required for the simulation of classical and quantum particles at finite temperature. The method is based on an efficient…

This paper is devoted to the development of a theoretical and computational framework to efficiently sample the statistically significant thermally activated reaction pathways, in multi-dimensional systems obeying Langevin dynamics. We show…

This paper describes a method to do ab initio molecular dynamics in electronically excited systems within the random phase approximation (RPA). Using a dynamical variational treatment of the RPA frequency, which corresponds to the…

Using the Dominant Reaction Pathways method, we perform an ab-initio quantum-mechanical simulation of a conformational transition of a peptide chain. The method we propose makes it possible to investigate the out-of-equilibrium dynamics of…

In the field of chemistry, where nuclear motion has traditionally been a focal point, we now explore the ultra-rapid electronic motion spanning attoseconds to femtoseconds, demonstrating that it is equally integral and relevant to the…

We present in detail a Langevin formalism for constructing stochastic dynamical equations for active-matter systems coupled to a thermal bath. We apply the formalism to clarify issues of principle regarding the sources and signatures of…

At non-zero temperature and when a system has low-lying excited electronic states, the ground-state Born--Oppenheimer approximation breaks down and the low-lying electronic states are involved in any chemical process. In this work, we use a…

This thesis investigates the interactions of different degrees of freedom of one joint system within the theory of stochastic thermodynamics. First, a comprehensive introduction to the subjects of stochastic processes, information theory…

Based on the Langevin equation, a stochastic formulation is implemented to describe the dynamics of a trapped ion in a bath of ultracold atoms, including an excess of micromotion. The ion dynamics is described following a hybrid…

We have explored a simple microscopic model to simulate a thermally activated rate process where the associated bath which comprises a set of relaxing modes is not in an equilibrium state. The model captures some of the essential features…

Structural phenomena in nuclei, from shell structure and clustering to superfluidity and collective rotations and vibrations, reflect emergent degrees of freedom. Ab initio theory describes nuclei directly from a fully microscopic…

We argue that macroscopic electrodynamics is unsuited to describe the process of radiative thermalization between a levitated nanoparticle in high vacuum and the thermal electromagnetic field. Based on physical arguments, we propose a model…

We develop a mixed quantum-classical framework, dubbed the Moving Born-Oppenheimer Approximation (MBOA), to describe the dynamics of slow degrees of freedom (DOFs) coupled to fast ones. As in the Born-Oppenheimer Approximation (BOA), the…

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…

We propose an experimental approach for determining thermodynamic properties of ultracold atomic gases with short-range interactions. As a test case, we focus on the one-dimensional (1D) Bose gas described by the integrable Lieb-Liniger…

Extended Lagrangian Born-Oppenheimer molecular dynamics [{\em Phys.\ Rev.\ Lett.\ } {\bf 2008}, {\em 100}, 123004] is presented for Hartree-Fock theory, where the extended electronic degrees of freedom are represented by a density matrix,…

A new simulation approach of field evaporation is presented. The model combines classical electrostatics with molecular dynamics (MD) simulations. Unlike previous atomic-level simulation approaches, our method does not rely on an…