Related papers: WavePacket: A Matlab package for numerical quantum…
CP2K is a versatile open-source software package for simulations across a wide range of atomistic systems, from isolated molecules in the gas phase to low-dimensional functional materials and interfaces, as well as highly symmetric…
We consider non-adiabatic transitions in multiple dimensions, which occur when the Born-Oppenheimer approximation breaks down. We present a general, multi-dimensional algorithm which can be used to accurately and efficiently compute the…
We present a comprehensive end-to-end framework for simulating the real-time dynamics of chemical systems on a fault-tolerant quantum computer, incorporating both electronic and nuclear quantum degrees of freedom. An all-particle simulation…
Quantum simulation is a prominent application of quantum computers. While there is extensive previous work on simulating finite-dimensional systems, less is known about quantum algorithms for real-space dynamics. We conduct a systematic…
We introduce a variational hybrid classical-quantum algorithm to simulate the Lindblad master equation and its adjoint for time-evolving Markovian open quantum systems and quantum observables. Our method is based on a direct representation…
We present a quantum algorithm for simulating the wave equation under Dirichlet and Neumann boundary conditions. The algorithm uses Hamiltonian simulation and quantum linear system algorithms as subroutines. It relies on factorizations of…
We address a wide spectrum of quantum control strategies, including various open-loop protocols and advanced adaptive methods. These methodologies apply to few-qubit scenarios and naturally scale to larger N-qubit systems. We benchmark them…
A non-decimated wavelet transform (NDWT) is a popular version of wavelet transforms because of its many advantages in applications. The inherent redundancy of this transform proved beneficial in tasks of signal denoising and scaling…
A quantum-mechanical Gaussian wave-packet approach to the theoretical description of nuclear motions in a condensed-phase environment is developed. General expressions for the time-dependent reduced density matrix are given for a harmonic…
The theory of open quantum systems lays the foundations for a substantial part of modern research in quantum science and engineering. Rooted in the dimensionality of their extended Hilbert spaces, the high computational complexity of…
The combined quantum electron-nuclear dynamics is often associated with the Born-Huang expansion of the molecular wave function and the appearance of nonadiabatic effects as a perturbation. On the other hand, native multicomponent…
We study the interplay between rotating wave approximation and optimal control. In particular, we show that for a wide class of optimal control problems one can choose the control field such that the Hamiltonian becomes time-independent…
We consider dimensional reduction techniques for the Liouville-von Neumann equation for the evaluation of the expectation values in a mixed quantum system. In applications such as nuclear spin dynamics the main goal for simulations is being…
Motivated by far-reaching applications ranging from quantum simulations of complex processes in physics and chemistry to quantum information processing, a broad effort is currently underway to build large-scale programmable quantum systems.…
Quantum annealing is a computational paradigm in which optimisation problems are mapped onto the energy landscape of an interacting quantum system and explored through its dynamical evolution. By continuously transforming a simple initial…
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…
Excitation-energy transfer (EET) and relaxation in an optically excited building block of poly(phenylene ethynylene) (PPE) dendrimers are simulated using wavepackets with the multilayer multiconfiguration time-dependent Hartree (ML-MCTDH)…
Quantum computers promise to efficiently solve important problems that are intractable on a conventional computer. Quantum computational algorithms have the potential to be an exciting new way of studying quantum cosmology. In quantum…
It was also shown recently that GUP predicts potentially measurable corrections to the `doubling time' of freely moving Gaussian atomic and molecular wavepackets with a favorable combination of three parameters, {\it e.g.} mass, initial…
Understanding and controlling engineered quantum systems is key to developing practical quantum technology. However, given the current technological limitations, such as fabrication imperfections and environmental noise, this is not always…