Related papers: Nuclear quantum effects in molecular dynamics simu…
High performance quantum information processing requires efficient control of undesired decohering effects, which are present in realistic quantum dynamics. To deal with this issue, a powerful strategy is to employ transitionless quantum…
Quantum computing promises to provide machine learning with computational advantages. However, noisy intermediate-scale quantum (NISQ) devices pose engineering challenges to realizing quantum machine learning (QML) advantages. Recently, a…
The increasing need to simulate the dynamics of photoexcited molecular and nanosystems in the sub-picosecond regime demands new efficient tools able to describe the quantum nature of matter at a low computational cost. By combining the…
Predicting the three-dimensional (3D) structure of a protein from its primary sequence of amino acids is known as the protein folding (PF) problem. Due to the central role of proteins' 3D structures in chemistry, biology and medicine…
The heavy-ion fusion reactions induced by neutron-rich nuclei are investigated with the improved quantum molecular dynamics (ImQMD) model. With a subtle consideration of the neutron skin thickness of nuclei and the symmetry potential, the…
The problem of simulating the thermal behavior of quantum systems remains a central open challenge in quantum computing. Unlike well-established quantum algorithms for unitary dynamics, \emph{provably efficient} algorithms for preparing…
Massively parallel computer architectures create new opportunities for the performance of long-timescale molecular dynamics (MD) simulations. Here, we introduce the path-accelerated molecular dynamics (PAMD) method that takes advantage of…
We examine the noise-induced transition in a fluctuating bistable potential of a driven quantum system in thermal equilibrium. Making use of a Wigner canonical thermal distribution for description of the statistical properties of the…
Thermal quantum time-correlation functions are of fundamental importance in quantum dynamics, allowing experimentally-measurable properties such as reaction rates, diffusion constants and vibrational spectra to be computed from first…
We introduce a combined molecular dynamics (MD) and quantum trajectories (QT) code to simulate the effects of near-resonant optical fields on state-vector evolution and particle motion in a collisional system. In contrast to collisionless…
The quantum interference and orbital filling effects on the thermoelectric (TE) properties of quantum dot molecules with high figure of merit are illustrated via the full solution to the Hubbard- Anderson model in the Coulomb blockade…
The phase diagram of water has been calculated for the TIP4PQ/2005 model, an empirical rigid non-polarisable model. The path integral Monte Carlo technique was used, permitting the incorporation of nuclear quantum effects. The coexistence…
We review recent developments in the theory of quantum dynamics in ultra-cold atomic physics, including exact techniques, but focusing on methods based on phase-space mappings that are appli- cable when the complexity becomes exponentially…
We introduce a new parametrization of the AMOEBA polarizable force field for water denoted Q-AMOEBA, for use in simulations that explicitly account for nuclear quantum effects (NQEs). This study is made possible thanks to the recently…
We introduce a novel simple algorithm for thermostatting path integral molecular dynamics (PIMD) with the Langevin equation. The staging transformation of path integral beads is employed for demonstration. The optimum friction coefficients…
Previous years researchers began to simulate open quantum system, taking into account the interaction between system and the environment. One approach to deal with this problem is to use the density matrix within the Liouville-von-Neumann…
Diamond is studied by path integral molecular dynamics simulations of the atomic nuclei in combination with a tight-binding Hamiltonian to describe its electronic structure and total energy. This approach allows us to quantify the influence…
Quantum phase transitions (QPTs) involve transformations between different states of matter that are driven by quantum fluctuations. These fluctuations play a dominant role in the quantum critical region surrounding the transition point,…
Nuclear quantum phenomena beyond the Born-Oppenheimer approximation are known to play an important role in a growing number of chemical and biological processes. While there exists no unique consensus on a rigorous and efficient…
We present a quantum algorithm based on the Tensor-Train Thermo-Field Dynamics (TT-TFD) method to simulate the open quantum system dynamics of intramolecular charge transfer modulated by an optical cavity on noisy intermediate-scale quantum…