相关论文: Tensor Network Path Integral Study of Dynamics in …
The interplay of quantum and classical simulation and the delicate divide between them is in the focus of massively parallelized tensor network state (TNS) algorithms designed for high performance computing (HPC). In this contribution, we…
This work describes an innovative concept for the development of organized molecular systems thanks to the template effect of the pre-structured semi-conductive SmSi(111) interface. This substrate was selected because Sm deposition in the…
We develop a pairing-based graph neural network for simulating quantum many-body systems. Our architecture augments a BCS-type geminal wavefunction with a generalized pair amplitude parameterized by a graph neural network. Variational Monte…
We study the effect of inter-band interactions in the absorption profile of a semi-classical model describing electromagnetically induced transparency. We develop a consistent approach using a non-hermitian Hamiltonian to model particle…
Simulation of spectra of x-ray absorption spectroscopy (XAS) at the L-edge is a well-established and reliable computational tool that, in combination with experimental measurements, reveals details about the local electronic structure and…
Transport of quantum information in linear spin chains has been the subject of much theoretical work. Experimental studies by nuclear spin systems in solid-state by NMR (a natural implementation of such models) is complicated since the…
While low-rank matrix prior has been exploited in dynamic MR image reconstruction and has obtained satisfying performance, tensor low-rank models have recently emerged as powerful alternative representations for three-dimensional dynamic MR…
The notion of synthetic molecular communication (MC) refers to the transmission of information via signaling molecules and is foreseen to enable innovative medical applications in the human cardiovascular system (CVS). Crucially, the design…
A point charge near the surface of a topological insulator (TI) with broken time-reversal symmetry is predicted to generate an image magnetic charge in addition to an image electric charge. We use scanning tunneling spectroscopy to study…
A brief pedagogical overview of recent advances in tensor network state methods are presented that have the potential to broaden their scope of application radically for strongly correlated molecular systems. These include global fermionic…
Large-scale tensor network simulations are crucial for developing robust complexity-theoretic bounds on classical quantum simulation, enabling circuit cutting approaches, and optimizing circuit compilation, all of which aid efficient…
Electronic absorption spectrum of beta-carotene (b-Car) is studied using quantum chemistry and quantum dynamics simulations. Vibrational normal modes were computed in optimized geometries of the electronic ground state S0 and the optically…
We propose a tensor-network (TN) approach for solving classical optimization problems that is inspired by spectral filtering and sampling on quantum states. We first shift and scale an Ising Hamiltonian of the cost function so that all…
We describe a new approach based on semiclassical molecular dynamics that allows to simulate infrared absorption or emission spectra of molecular systems with inclusion of anharmonic intensities. This is achieved from semiclassical power…
We extend the model of exciton-plasmon materials to include a ro-vibrational structure of molecules using wave-packet propagations on electronic potential energy surfaces. The new model replaces conventional two-level emitters with more…
Radical pairs (also known as spin qubit pairs, electron-hole pairs) are transient reaction intermediates that are found and utilised in all areas of science. Radical pair spin dynamics simulations including all nuclear spins have been a…
Assessing the time scale of biological processes using molecular dynamics (MD) simulations with sufficient statistical accuracy is a challenging task, as processes are often rare and/or slow events, which may extend largely beyond the time…
We investigate how the quantum control of a two-level system (TLS) coupled to photons can modify and tune the TLS's photon absorption spectrum. Tuning and controlling the emission and the absorption is of much interest e.g.\ for the…
Tip enhanced Raman scattering (TERS) amplifies the intensity of vibrational Raman scattering by employing the tip of a probe interacting, in ultra close proximity, with a surface. Although a general understanding of the TERS process is…
The non-hermitian quantum dynamics of excitonic energy transfer in photosynthetic systems is investigated using a dissipative two-level dimer model. The approach is based on the Green's function formalism which permits consideration of…