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Mixed-quantum classical (MQC) methods for simulating the dynamics of molecules at metal surfaces have the potential to accurately and efficiently provide mechanistic insight into reactive processes. Here, we introduce simple two-dimensional…
We investigate photoinduced proton-coupled electron transfer (PI-PCET) reaction through a recently devel- oped quasi-diabatic (QD) quantum dynamics propagation scheme. This scheme enables interfacing accurate diabatic-based quantum dynamics…
We present a unified approach to study continuous measurement based quantum thermal machines in static as well as adiabatically driven systems. We investigate both steady state and transient dynamics for the time-independent case. In the…
We review a scheme for the systematic design of quantum control protocols based on shortcuts to adiabaticity in few-level quantum systems. The adiabatic dynamics is accelerated by introducing high-frequency modulations in the control…
The quantum reprojection method within the standard adiabatic Born-Oppenheimer approach is derived for multielectron collision systems. The method takes nonvanishing asymptotic nonadiabatic couplings into account and distinguishes…
This paper provides the first ab-initio on-the-fly example of using the Quasi-Diabatic (QD) scheme for non-adiabatic simulations with diabatic dynamics approaches. The QD scheme provides a seamless interface between diabatic quantum…
Quantum adiabatic algorithm is of vital importance in quantum computation field. It offers us an alternative approach to manipulate the system instead of quantum gate model. Recently, an interesting work arXiv:1805.10549 indicated that we…
We investigate whether making the friction spatially dependent on the reaction coordinate introduces quantum effects into the thermal reaction rates for dissipative reactions. Quantum rates are calculated using the numerically exact…
Quantum control of molecular collision dynamics is an exciting emerging area of cold collisions. Co-expansion of collision partners in a supersonic molecular beam combined with precise control of their quantum states and…
Crossing a quantum critical point in finite time challenges the adiabatic condition due to the closing of the energy gap, which ultimately results in the formation of excitations. Such non-adiabatic excitations are typically deemed…
Coupled cluster theory is one of the most accurate electronic structure methods for predicting ground and excited state chemistry. However, the presence of numerical artifacts at electronic degeneracies, such as complex energies, has made…
We employ the recently developed multi-time scale averaging method to study the large time behavior of slowly changing (in time) Hamiltonians. We treat some known cases in a new way, such as the Zener problem, and we give another proof of…
Effective quantum communication between remote quantum nodes requires high fidelity quantum state transfer and remote entanglement generation. Recent experiments have demonstrated that microwave photons, as well as phonons, can be used to…
Quantum information processing is likely to have far-reaching impact in the field of artificial intelligence. While the race to build an error-corrected quantum computer is ongoing, noisy, intermediate-scale quantum (NISQ) devices provide…
Quantum correlations are key information about the structures and dynamics of quantum many-body systems. There are many types of high-order quantum correlations with different time orderings, but only a few of them are accessible to the…
We formulate a time-optimal approach to adiabatic quantum computation (AQC). A corresponding natural Riemannian metric is also derived, through which AQC can be understood as the problem of finding a geodesic on the manifold of control…
We demonstrate and test the adiabatic projection method, a general new framework for calculating scattering and reactions on the lattice. The method is based upon calculating a low-energy effective theory for clusters which becomes exact in…
The non-adiabatic quantum dynamics of the H+H$_2^+$ $\rightarrow$ H$_2$+ H$^+$ charge transfer reactions, and some isotopic variants, is studied with an accurate wave packet method. A recently developed $3\times$3 diabatic potential model…
We develop a semi-classical method to simulate the motion of atoms in a dissipative optical lattice. Our method treats the internal states of the atom quantum mechanically, including all nonadiabatic couplings, while position and momentum…
Quantum technologies based on adiabatic techniques can be highly effective, but often at the cost of being very slow. Here we introduce a set of experimentally realistic, non-adiabatic protocols for spatial state preparation, which yield…