相关论文: Quantum Transition State Theory for proton transfe…
Quantum mechanical tunneling of atoms is increasingly found to play an important role in many chemical transformations. Experimentally, atom-tunneling can be indirectly detected by temperature-independent rate constants at low temperature…
The role of proton tunneling in biological catalysis is investigated here within the frameworks of quantum information theory and thermodynamics. We consider the quantum correlations generated through two hydrogen bonds between a substrate…
A model is proposed for studying the reaction dynamics in complex quantum systems in which the complete mixing of states is hindered by an internal barrier. Such systems are often treated by the transition-state theory, also known in…
We apply quantum rate theory to calculate the transition rates as hydrogen or deuterium atoms escape from a vacancy trap in iron into a neighbouring metastable site. We determine transition rates and corresponding activation energies over a…
Quantum phase transitions occur at zero temperature when some non-thermal control-parameter like pressure or chemical composition is changed. They are driven by quantum rather than thermal fluctuations. In this review we first give a…
Phase transitions which occur at zero temperature when some non-thermal parameter like pressure, chemical composition or magnetic field is changed are called quantum phase transitions. They are caused by quantum fluctuations which are a…
Quantum phase transitions are sudden changes in the ground-state wavefunction of a many-body system that can occur as a control parameter such as a concentration or a field strength is varied. They are driven purely by the competition…
We study the dynamics of a quantum particle in a constricted two-dimensional channel and analyze how the onset of quantum corrections impacts the (semi-)classical high-temperature behaviour, as temperature is lowered. We characterize both…
To control and utilize quantum features in small scale for practical applications such as quantum transport, it is crucial to gain deep understanding of quantum characteristics of states such as coherence. Here by introducing a technique…
Any evolving system can change of state via thermal mechanisms (hopping a barrier) or via quantum tunneling. Most of the time, efficient classical mechanisms dominate at high temperatures. This is why an increase of the temperature can…
Density-functional theory calculations are performed to investigate hydrogen transport in the proton conductor BaSnO$_3$. Structural optimizations in the stable and saddle point configurations for transfer and reorientation allow…
An understanding of hydrogen diffusion on metal surfaces is important, not just for its role in heterogeneous catalysis and hydrogen fuel cell technology, but also because it provides model systems where tunneling can be studied under…
Classical phase transitions, like solid-liquid-gas or order-disorder spin magnetic phases, are all driven by thermal energy fluctuations by varying the temperature. On the other hand, quantum phase transitions happen at absolute zero…
A quantum system can undergo a continuous phase transition at the absolute zero of temperature as some parameter entering its Hamiltonian is varied. These transitions are particularly interesting for, in contrast to their classical finite…
We discuss how the thermalization of an elementary quantum system is modified when the system is placed in an environment out of thermal equilibrium. To this aim we provide a detailed investigation of the dynamics of an atomic system placed…
Quantum thermodynamics aims at investigating both the emergence and the limits of the laws of thermodynamics from a quantum mechanical microscopic approach. In this scenario, thermodynamic processes with no heat exchange, namely, adiabatic…
The most important recent results in the theory of phase transitions and quantum effects in quantum anharmonic crystals are presented and discussed. In particular, necessary and sufficient conditions for a phase transition to occur at some…
A known limitation of time-dependent mean-field approaches is a lack of quantum tunneling for collective motions such as in sub-barrier fusion reactions. As a first step toward a solution, a time-dependent model is considered using a…
The nuclear tunneling crossover temperature ($T_c$) of hydrogen transfer reactions in supported molecular-switch architectures can lie close to room temperature. This calls for the inclusion of nuclear quantum effects (NQE) in the…
The spontaneous switching of a quantum particle between the wells of a double-well potential is a phenomenon of general interest to physics and chemistry. It was broadly believed that the switching rate decreases steadily with the size of…