Related papers: Quantum dynamics using path integral coarse-graini…
The calculation of thermal conductivity in insulating solids at temperatures below the Debye temperature is problematic, due to the breakdown of classical and semi-classical approaches. In this work, we present a fully quantum methodology…
Quantum chemistry applications on quantum computers currently rely heavily on the variational quantum eigensolver (VQE) algorithm. This hybrid quantum-classical algorithm aims at finding ground state solutions of molecular systems based on…
The integral equation coarse-graining (IECG) approach is a promising high-level coarse-graining (CG) method for polymer melts, with variable resolution from soft spheres to multi CG sites, which preserves the structural and thermodynamical…
Molecular dynamics (MD) simulation is essential for various scientific domains but computationally expensive. Learning-based force fields have made significant progress in accelerating ab-initio MD simulation but are not fast enough for…
We study the high-temperature behavior of quantum-mechanical path integrals. Starting from the Feynman-Kac formula, we derive a new functional representation of the Wigner-Kirkwood perturbation expansion for quantum Boltzmann densities. As…
The proposal for quantum computing with rare-earth-ion qubits in inorganic crystals makes use of the inhomogeneous broadening of optical transitions in the ions to associate individual qubits with ions responding to radiation in selected…
Developing new methods for the accurate and efficient calculations of real-time quantum correlation functions is deemed one of the most challenging problems of modern condensed matter theory. Many popular methods, such as centroid molecular…
Recent experiments have confirmed the importance of nuclear quantum effects even in large biomolecules at physiological temperature. Here we describe how the path integral formalism can be used to describe rigorously the nuclear quantum…
We introduce a quantum algorithm for simulating the time-dependent Dirac equation in 3+1 dimensions using discrete-time quantum walks. Thus far, promising quantum algorithms have been proposed to simulate quantum dynamics in…
We present ultra-fast quantum chemical methods for the calculation of infrared and ultraviolet-visible spectra designed to provide fingerprint information during autonomous and interactive explorations of molecular structures.…
It is known that quantum computers, if available, would allow an exponential decrease in the computational cost of quantum simulations. We extend this result to show that the computation of molecular properties (energy derivatives) could…
We formulate an effective-description framework for the dynamics of open quantum systems by extending the time-coarse-graining formalism to open systems. Our coarse-graining procedure efficiently removes high-frequency processes which are…
We have performed classical and quantum dynamical simulations to calculate dynamical quantities for physical processes of atom - surface scattering, e.g., trapping probability and average energy loss, final angular distribution of a…
The quantum measurement problem is revisited and discussed in terms of a new solvable measurement model which basic ingredient is the quantum model of a controlled single-bit memory. The structure of this model involving strongly coupled…
Ab initio methods for electronic structure of molecules have reached a satisfactory accuracy for calculation of static properties, but remain too expensive for quantum dynamical calculations. We propose an efficient semiclassical method for…
In this work, we propose a path integral-inspired formalism for computing the quantum thermal expectation values of spin systems, when subject to magnetic fields that can be time-dependent and can accommodate the presence of Heisenberg…
We propose the coarse-grained spectral projection method (CGSP), a deep learning-assisted approach for tackling quantum unitary dynamic problems with an emphasis on quench dynamics. We show CGSP can extract spectral components of many-body…
Feynman's laws of quantum dynamics are concisely stated, discussed in comparison with other formulations of quantum mechanics and applied to selected problems in the physical optics of photons and massive particles as well as flavour…
The semiclassically scaled time-dependent multi-particle Schr\"odinger equation describes, inter alia, quantum dynamics of nuclei in a molecule. It poses the combined computational challenges of high oscillations and high dimensions. This…
Stochastic modelling of complex systems plays an essential, yet often computationally intensive role across the quantitative sciences. Recent advances in quantum information processing have elucidated the potential for quantum simulators to…