相关论文: An Open Quantum System Theory for Polarizable Cont…
The dynamics of the electrons for a molecule in solution is coupled to the dynamics of its polarizable environment, i.e., the solvent. To theoretically investigate such electronic dynamics, we have recently developed equations of motion…
In this work, we extend the quantum optimal control theory of molecules subject to ultrashort laser pulses to the case of solvated systems, explicitly including the solvent dielectric properties in the system Hamiltonian. A reliable…
This review describes the theory and implementation of implicit solvation models based on continuum electrostatics. Within quantum chemistry this formalism is sometimes synonymous with the polarizable continuum model, a particular…
Quantum chemical calculations on quantum computers have been focused mostly on simulating molecules in gas-phase. Molecules in liquid solution are however most relevant for Chemistry. Continuum solvation models represent a good compromise…
The Polarizable Continuum Model (PCM) can be used in conjunction with Density Functional Theory (DFT) and its time-dependent extension (TDDFT) to simulate the electronic and optical properties of molecules and nanoparticles immersed in a…
"Quantum mechanics must be regarded as open systems. On one hand, this is due to the fact that, like in classical physics, any realistic system is subjected to a coupling to an uncontrollable environment which influences it in a…
Open Quantum System (OQS) description of a many-body system involves interaction of Shell Model (SM) states through the particle continuum. In realistic nuclear applications, this interaction may lead to collective phenomena in the ensemble…
The dynamics of excitonic energy transfer in molecular complexes triggered by interaction with laser pulses offers a unique window into the underlying physical processes. The absorbed energy moves through the network of interlinked pigments…
The solvation model proposed by Fattebert and Gygi [Journal of Computational Chemistry 23, 662 (2002)] and Scherlis et al. [Journal of Chemical Physics 124, 074103 (2006)] is reformulated, overcoming some of the numerical limitations…
Implicit electron-density solvation models based on joint density-functional theory offer a computationally efficient solution to the problem of calculating thermodynamic quantities of solvated systems from firstprinciples quantum…
The non-equilibrium dynamics of quantum many-body systems is one of the most fascinating problems in physics. Open questions range from how they relax to equilibrium to how to extract useful work from them. A critical point lies in…
Solvation effect might have a tremendous influence on chemical reactions. However, precise quantum chemistry calculations are most often done either in vacuum neglecting the role of the solvent or using continuum solvent model ignoring its…
This thesis covers various aspects of open systems in classical and quantum mechanics. In the first part, we deal with classical systems. The bath-of-oscillators formalism is used to describe an open system, and the phenomenological…
This Report explores recent advances in our understanding of the physics of open quantum systems (OQSs) which consist of some localized region that is coupled to an external environment. Examples of such systems may be found in numerous…
Electronic structure and transport in realistically-sized systems often require an open quantum system (OQS) treatment, where the system is defined in the context of an environment. As OQS evolution is non-unitary, implementation on quantum…
The sample-based quantum diagonalization (SQD) method shows great promise in quantum-centric simulations of ground state energies in molecular systems. Inclusion of solute-solvent interactions in simulations of electronic structure is…
We present a computational study of static and dynamic linear polarizabilities in solution. We use different theoretical approaches to describe solvent effects, ranging from quantum mechanics/molecular mechanics (QM/MM) to quantum embedding…
The quantum oscillator in the thermostat is considered as the model of an open quantum system. Our analysis will be heavily founded on the use of the Schroedinger generalized uncertainties relations (SUR). Our first aim is to demonstrate…
We illustrate recent results concerning the validity of the work fluctuation theorem in open quantum systems [M. Campisi, P. Talkner, and P. H\"{a}nggi, Phys. Rev. Lett. {\bf 102}, 210401 (2009)], by applying them to a solvable model of an…
The nonequilibrium dynamics of coupled quantum oscillators subject to different time dependent quenches are analyzed in the context of the Liouville-von Neumann approach. We consider models of quantum oscillators in interaction that are…