Related papers: Uncoupling System and Environment Simulation Cells…
In this work, we present a parallel, fully-distributed finite element numerical framework to simulate the low-frequency electromagnetic response of superconducting devices, which allows to efficiently exploit HPC platforms. We select the…
Plane wave density functional theory codes generally assume periodicity in all three dimensions. This causes difficulties when studying charged systems, for instance energies per unit cell become infinite, and, even after being renormalised…
We present a quantum-classical hybrid algorithm that simulates electronic structures of periodic systems such as ground states and quasiparticle band structures. By extending the unitary coupled cluster (UCC) theory to describe crystals in…
Quantum computing has the potential to reduce the computational cost required for quantum dynamics simulations. However, existing quantum algorithms for coupled electron-nuclear dynamics simulation either require fault-tolerant devices, or…
Modeling open quantum systems -- quantum systems coupled to a bath -- is of value in condensed matter theory, cavity quantum electrodynamics, nanosciences and biophysics. The real-time simulation of open quantum systems was advanced…
Quantum nanosystems involve the coupled dynamics of fermions or bosons across multiple scales in space and time. Examples include quantum dots, superconducting or magnetic nanoparticles, molecular wires, and graphene nanoribbons. The number…
An accurate description of strong correlation is quintessential for the exploration of emerging chemical phenomena. While near-term variational quantum algorithms provide a theoretically scalable framework for quantum chemical problems, the…
Understanding the behaviour of biological systems requires a complex setting of in vitro and in vivo experiments, which attracts high costs in terms of time and resources. The use of mathematical models allows researchers to perform…
A computer simulation has to be fast to be helpful, if it is employed to study the behavior of a multicomponent dynamic system. This paper discusses modeling concepts and algorithmic techniques useful for creating such fast simulations.…
Accurate many-body treatments of condensed-phase systems are challenging because correlated solvers such as full configuration interaction (FCI) and the density matrix renormalization group (DMRG) scale exponentially with system size.…
Complex quantum simulation workflows are often hindered by incompatible wavefunction representations adopted across different algorithmic frameworks. In particular, the mismatch between the first- and second-quantization formalisms prevents…
At present, many laboratories are performing experiments to simulate theoretical models of strongly correlated systems using cold atoms in optical lattices, a program referred to as "Quantum Simulation". It is hoped that these experiments…
Simulators based on neural networks offer a path to orders-of-magnitude faster electromagnetic wave simulations. Existing models, however, only address narrowly tailored classes of problems and only scale to systems of a few dozen degrees…
In this paper, we present a study on how to develop an efficient multiscale simulation strategy for the dynamics of chemically active systems on low-dimensional supports. Such reactions are encountered in a wide variety of situations,…
Conducting precise electronic-vibrational dynamics simulations of molecular systems poses significant challenges when dealing with realistic environments composed of numerous vibrational modes. Here, we introduce a technique for the…
We profile the impact of computation and inter-processor communication on the energy consumption and on the scaling of cortical simulations approaching the real-time regime on distributed computing platforms. Also, the speed and energy…
Spectroscopy is an indispensable tool in understanding the structures and dynamics of molecular systems. However computational modelling of spectroscopy is challenging due to the exponential scaling of computational complexity with system…
We show how non-Hermitian potentials used to describe probability gain and loss in effective theories of open quantum systems can be achieved by a coupling of the system to an environment. We do this by coupling a Bose-Einstein condensate…
We present an embedding scheme for periodic systems that facilitates the treatment of the physically important part (here the unit cell) with advanced electronic-structure methods, that are computationally too expensive for periodic…
A theoretical scheme for the treatment of an open molecular system with electrons and nuclei is proposed. The idea is based on the Grand Canonical description of a quantum region embedded in a classical reservoir of molecules. Electronic…