Related papers: Simulating electronic coherences induced by conica…
Coherent transport by adiabatic passage has recently been suggested as a high-fidelity technique to engineer the centre-of-mass state of single atoms in inhomogenous environments. While the basic theory behind this process is well…
We investigate the structure of a prototypical two-state conical intersection (BeH$_2$) using a phase space electronic Hamiltonian $\hat{H}_{PS}(\bR,\bP)$ that goes beyond the Born-Oppenheimer framework. By parameterizing the electronic…
Simulating charged many-body systems has been a computational demanding task due to the long-range nature of electrostatic interaction. For the multi-scale model of electrolytes which combines the strengths of atomistic/continuum…
Information transfer between triangle meshes is of great importance in computer graphics and geometry processing. To facilitate this process, a smooth and accurate map is typically required between the two meshes. While such maps can…
Model merging has recently emerged as a lightweight alternative to ensembling, combining multiple fine-tuned models into a single set of parameters with no additional training overhead. Yet, existing merging methods fall short of matching…
The choice of the electronic representation in on-the-fly quantum dynamics is crucial. The adiabatic representation is appealing since adiabatic states are readily available from quantum chemistry packages. The nuclear wavepackets are then…
Conical intersections (CI) between molecular potential energy surfaces with non-vanishing non-adiabatic couplings generally occur in any molecule consisting of at least three atoms. They play a fundamental role in describing the molecular…
A numerical method is described for studying how elastic waves interact with imperfect contacts such as fractures or glue layers existing between elastic solids. These contacts have been classicaly modeled by interfaces, using a simple…
We present a novel shape-approximating anisotropic re-meshing algorithm as a geometric generalization of the adaptive moving mesh method. Conventional moving mesh methods reduce the interpolation error of a mesh that discretizes a given…
Sample based ray marching is an effective method for direct volume rendering of unstructured meshes. However, sampling such meshes remains expensive, and strategies to reduce the number of samples taken have received relatively little…
Collision detection plays a key role in the simulation of interacting rigid bodies. However, owing to its computational complexity current methods typically prioritize either maximizing processing speed or fidelity to real-world behaviors.…
Implementing cross-modal hashing between 2D images and 3D point-cloud data is a growing concern in real-world retrieval systems. Simply applying existing cross-modal approaches to this new task fails to adequately capture latent multi-modal…
We describe a scheme for using an all-electrical, rapid, adiabatic population transfer between two spatially separated dots in a triple-quantum dot system. The electron spends no time in the middle dot and does not change its energy during…
We present a rare event sampling scheme applicable to coupled electronic excited states. In particular, we extend the forward flux sampling (FFS) method for rare event sampling to a nonadiabatic version (NAFFS) that uses the trajectory…
We consider a fully quadratic vibronic model Hamiltonian for studying photoinduced electronic transitions through conical intersections. Using a second order perturbative approximation for diabatic couplings we derive an analytical…
Accurate modeling of moving boundaries and interfaces is a difficulty present in many situations of computational mechanics. We use the eXtreme Mesh deformation approach (X-Mesh) to simulate the interaction between two immiscible flows…
Recent advances in the field of attosecond science hold the promise of tracking electronic processes at the shortest space and time scales. Imaging methods that combine attosecond temporal with nanometer spatial resolution are currently out…
In the study of non-adiabatic chemical processes such as photocatalysis and photosynthesis, non-adiabatic molecular dynamics (NAMD) is an indispensable theoretical tool, which requires precise potential energy surfaces (PESs) of ground and…
Attosecond charge migration is a periodic evolution of the charge density of a molecule on a time scale defined by the energy intervals between the electronic states involved. Here, we report the observation of charge migration in neutral…
As computational complexity in electromagnetics increases with frequency, full-wave solvers become computationally infeasible for electrically large problems. To address this limitation, we present a shooting and bouncing rays (SBR) method…