相关论文: MADWAVE3: a quantum time dependent wave packet cod…
Calculating the energy spectrum of a quantum system is an important task, for example to analyse reaction rates in drug discovery and catalysis. There has been significant progress in developing algorithms to calculate the ground state…
Nonvolatile control of the Mott transition is a central goal in correlated-electron physics, offering access to fascinating emergent states and great potential for technological applications. Compared to chemical or mechanical approaches,…
Patterns and periods of charge density waves (CDW) in transition metal dichalcogenides exhibit complex phase diagrams that depend on pressure, temperature, metal intercalation, or chalcogen alloying. The phase diagrams have been understood…
Theoretical studies of photochemical processes require a description of the energy surfaces of excited electronic states, especially near degeneracies, where transitions between states are most likely. Systems relevant to photochemical…
A microscopically resolved picture of energy flow in atom-diatom collisions is essential for understanding the non-equilibrium chemistry in rarefied and hypersonic gas flow. Here, a comprehensive ensemble of quasi-classical trajectories on…
The Sky3D code has been widely used to describe nuclear ground states, collective vibrational excitations, and heavy-ion collisions. The approach is based on Skyrme forces or related energy density functionals. The static and dynamic…
Energetic particle (EP) driven instabilities will be of strongly increased relevance in future burning plasmas as the EP pressure will be very large compared to the thermal plasma. Understanding the interaction of EPs and bulk plasma is…
Global electromagnetic gyrokinetic simulations are performed with the Particle-in-Cell code ORB5 for an ITER Pre-Fusion-Power-Operation (PFPO) plasma scenario, with half-field (2.65 T) and half-current (7.5 MA). We report on a 'multi-scale'…
We present the FARGO3D code, recently publicly released. It is a magnetohydrodynamics code developed with special emphasis on protoplanetary disks physics and planet-disk interactions, and parallelized with MPI. The hydrodynamics algorithms…
The theoretical investigation of non-adiabatic processes is hampered by the complexity of the coupled electron-nuclear dynamics beyond the Born-Oppenheimer approximation. Classically, the simulation of such reactions is limited by the…
Nonadiabatic molecular dynamics (NAMD) is widely used to describe hot electron relaxation and nonradiative recombination processes, but high computational costs limit its application to large supercells. Here, we implement a nonadiabatic…
This paper describes the design and implementation of our new multi-group, multi-dimensional radiation hydrodynamics (RHD) code Fornax and provides a suite of code tests to validate its application in a wide range of physical regimes.…
Multi-material 3D printing, particularly through polymer jetting, enables the fabrication of digital materials by mixing distinct photopolymers at the micron scale within a single build to create a composite with tunable mechanical…
Quantum state preparation through external control is fundamental to established methods in quantum information processing and in studies of dynamics. In this respect, excitons in semiconductor quantum dots (QDs) are of particular interest…
Charge-density waves (CDWs) are correlated states of matter, where the electronic density is modulated periodically as a consequence of electronic and phononic interactions. Often, CDW phases coexist with other correlated states, such as…
Tetramethylammonium (TMA) cadmium azide, is a new perovskite-like compound which undergoes a series of first-order phase transitions, including a ferroelastic transition above room temperature. Understanding the order-disorder structural…
Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…
Binary-outcome measurements allow to determine whether a multi-level quantum system is in a certain state while preserving quantum coherence between all orthogonal states. In this paper, we explore different regimes of the dispersive…
Predicting molecular conformations (or 3D structures) from molecular graphs is a fundamental problem in many applications. Most existing approaches are usually divided into two steps by first predicting the distances between atoms and then…
A novel mixed quantum-classical approach to simulating nonadiabatic dynamics of molecules at metal surfaces is presented. The method combines the numerically exact hierarchical equations of motion approach for the quantum electronic degrees…