相关论文: Open Quantum System Approach to the Modeling of Sp…
Reaction systems are discrete dynamical systems inspired by bio-chemical processes, whose dynamical behaviour is expressed by set-theoretic operations on finite sets. Reaction systems thus provide a description of bio-chemical phenomena…
Redfield master equation was applied to study the dynamics of an ensemble of interacting pairs of unlike spins at room temperature. This spin quantum system is a workbench quantum model to analyze the relaxation dynamics of a heteronuclear…
Magnetism and spin physics are true quantum mechanical effects and their description usually requires multi reference methods and is often hidden in the standard description of molecules in quantum chemistry. In this work we present a…
Quantum mechanical equations of motion are strictly linear in state descriptors, such as wavefunctions and density matrices, but equations describing chemical kinetics and hydrodynamics may be non-linear in concentrations. This…
Estimating rate coefficients from complex chemical reactions is essential for advancing detailed chemistry. However, the stiffness inherent in real-world atmospheric chemistry systems poses severe challenges, leading to training instability…
Molecular orbital theory is powerful both as a conceptual tool for understanding chemical bonding, and as a theoretical framework for ab initio quantum chemistry. Despite its undoubted success, MO theory has well documented shortcomings,…
In this work, we consider two spins initially prepared in a product of coherent states and study their entanglement dynamics due to a general interacting Hamiltonian. We adopt an approach that allowed the derivation of a semiclassical…
Spin coherent states play a crucial role in defining QESM (quasi-exactly solvable models) establishing a strict correspondence between energy spectra of spin systems and low-lying quantum states for a particle moving in a potential field of…
We point out that the quantum dynamical map of an open quantum system can be generated by an effective Liouville operator. The effective Liouville shows the dynamical breaking of time reversibility. This breaking of reversibility is…
The evolution of a mixed quantum-classical system is expressed in the mapping formalism where discrete quantum states are mapped onto oscillator states, resulting in a phase space description of the quantum degrees of freedom. By defining…
A general approach to modeling irreversibility starting from microscopic reversibility is presented. The time $t_s$ up to which relevant degrees of freedom of a system are tracked is extremely much shorter than the spectral resolution time…
Molecular platforms are regarded as promising candidates in the generation of units of information for quantum computing. Herein, a strategy combining spin-crossover metal ions and radical ligands is proposed from a model Hamiltonian first…
We introduce a formalism to describe fractional charging of a molecule due to interactions with its environment. The interactions which induce fractional charging are contained in the Hamiltonian of the full system (molecule and…
The master equation describing non-equilibrium one-dimensional problems like diffusion limited reactions or critical dynamics of classical spin systems can be written as a Schr\"odinger equation in which the wave function is the probability…
Computing response functions by following the time evolution of superoperators in Liouville space (whose vectors are ordinary Hilbert space operators) offers an attractive alternative to the diagrammatic perturbative expansion of many-body…
We realize arbitrary waveform-based control of spin-selective recombination reactions of radical pairs in the low magnetic field regime. To this end, we extend the Gradient Ascent Pulse Engineering (GRAPE) paradigm to allow for optimizing…
We introduce a reaction-path statistical mechanics formalism based on the principle of large deviations to quantify the kinetics of single-molecule enzymatic reaction processes under the Michaelis-Menten mechanism, which exemplifies an…
The purpose of this paper is to articulate a coherent and easy-to-understand way of doing quantum mechanics in any finite-dimensional Liouville space, based on the use of Kronecker product and what we have termed the `bra-flipper' operator.…
The time irreversible evolution of the two-nucleus spin systems interacting with a magnetic field is analyzed in the framework of the subdynamics theory. The spin systems are determined by the H(1) and C(13) nuclei. The investigation is…
A novel method based on spectral Green functions is presented for the simulation of driven open quantum dynamics that can be described by the Lindblad master equation in Liouville density operator space. The method extends the Hilbert space…