Related papers: MADWAVE3: a quantum time dependent wave packet cod…
We describe a parallel linear-scaling computational framework developed to implement arbitrarily large multi-state empirical valence bond (MS-EVB) calculations within CHARMM. Forces are obtained using the Hellman-Feynmann relationship,…
A computer program is presented aiming at the calculation of bound and continuum states, reduced transition probabilities, phase-shifts, photo-disintegration cross sections, radiative capture cross sections, and astrophysical S-factors, for…
The auxiliary mode approach to time-dependent open quantum system calculations is implemented and refined to yield a feasible computational approach to simulate nanostructures far from equilibrium. It is done by a careful diagonalization of…
We propose an excited-state molecular dynamics simulation method based on variational quantum algorithms at a computational cost comparable to that of ground-state simulations. We utilize the feature that excited states can be obtained as…
A non-adiabatic nuclear wavepacket dynamics simulation of the H$_2$O$^+$ de-excitation process is performed based on electronic structure calculations using the variational quantum eigensolver. The adiabatic potential energy surfaces and…
We build on the concept of eigenvector continuation to develop an efficient multi-state method for the rigorous and smooth interpolation of a small training set of many-body wavefunctions through chemical space at mean-field cost. The…
The W state, as a robust multipartite entangled state, plays an important role in quantum information processing, quantum network construction and quantum computing. In this paper, we encode quantum information on the effective energy…
LCODE is a freely-distributed quasistatic 2D3V code for simulating plasma wakefield acceleration, mainly specialized at resource-efficient studies of long-term propagation of ultrarelativistic particle beams in plasmas. The beam is modeled…
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 introduce a model to study the collisions of two ultracold diatomic molecules in one dimension interacting via pairwise potentials. We present results for this system, and argue that it offers lessons for real molecular collisions in…
Inelastic collisions and elementary chemical reactions proceeding through the formation and subsequent decay of an intermediate collision complex, with an associated deep well on the potential energy surface, pose a challenge for accurate…
Probing the real time dynamics of a reacting molecule remains one of the central challenges in chemistry. In this letter we show how the time-dependent wavefunction of an excited-state reacting molecule can be completely reconstructed from…
Time- and angle-resolved photoemission spectroscopy (TrARPES) is a powerful technique for capturing the ultrafast dynamics of charge carriers and revealing photo-induced phase transitions in quantum materials. However, the lack of widely…
A real-time safe multi-threading library was developed on the DIII-D plasma control system to optimize the realtime TORBEAM and real-time STRIDE physics codes. These physics codes are crucial for future fusion power plant operation as they…
We present a new code, RCF("Radiative-Collisional code based on FAC"), which is used to simulate steady-state plasmas under non local thermodynamic equilibrium condition, especially photoinization dominated plasmas. RCF takes almost all of…
For the simulation of disruptions in tokamak fusion plasmas, a fluid model describing the evolution of relativistic runaway electrons and their interaction with the background plasma is presented. The overall aim of the model is to…
High precision atomic data is indispensable for experiments involving studies of fundamental interactions, astrophysics, atomic clocks, plasma science, and others. We develop new parallel atomic structure codes and explore the difficulties…
The fusion reaction of a halo nucleus 11Be on 208Pb is described by a three-body direct reaction model. A time-dependent wave packet approach is applied to a three-body reaction problem. The wave packet approach enables us to obtain…
Accurate simulation of the non-adiabatic dynamics of molecules in excited electronic states is key to understanding molecular photo-physical processes. Here we present a novel method, based on a semiclassical approximation, that is as…
Using 3D gyrofluid simulations, we revisit the problem of Alfven-wave (AW) collisions as building blocks of the Alfvenic cascade and their interplay with magnetic reconnection at magnetohydrodynamic (MHD) scales. Depending on the…