Related papers: Nonadiabatic Ehrenfest molecular dynamics within t…
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…
We present a geometric Particle-in-Cell (PIC) algorithm on two-dimensional (2D) unstructured meshes for studying electrostatic perturbations in magnetized plasmas. In this method, ions are treated as fully kinetic particles, and electrons…
The method of the envelope Hamiltonian [K. Toyota, U. Saalmann, and J. M. Rost, New J. Phys. {\bf 17}, 073005~(2015)] is applied to further study a detachment dynamics of a model negative ion in one-dimension in high-frequency regime. This…
The recent improvement in experimental capabilities for interrogating and controlling molecular systems with ultrafast coherent light sources calls for the development of theoretical approaches that can accurately and efficiently treat…
Nonadiabatic quantum-classical mapping approaches have significantly gained in popularity in the past several decades because they have acceptable accuracy while remaining numerically tractable even for large system sizes. In the recent few…
We present a nonlinear dynamical approximation method for time-dependent Partial Differential Equations (PDEs). The approach makes use of parametrized decoder functions, and provides a general, and principled way of understanding and…
We present an algorithm for solving stochastic heat equations, whose key ingredient is a non-uniform time discretization of the driving Brownian motion $W$. For this algorithm we derive an error bound in terms of its number of evaluations…
Ion transport, often described by the Poisson--Nernst--Planck (PNP) equations, is ubiquitous in electrochemical devices and many biological processes of significance. In this work, we develop conservative, positivity-preserving, energy…
We propose a method using reduced size of Hilbert space to describe an electron dynamics in molecule and aggregate based on our previous theoretical scheme [ T. Yonehara and T. Nakajima, J. Chem. Phys. \textbf{147}, 074110 (2017) ]. The…
It was recently shown [G. Albareda, et al., Phys. Rev. Lett. 113, 083003 (2014)] that within the conditional decomposition approach to the coupled electron-nuclear dynamics, the electron-nuclear wave function can be exactly decomposed into…
By carefully choosing parameters and including more semi-core orbitals as valence electrons, we have constructed a high quality projected augmented wave (PAW) dataset that yields results comparable to existing full-potential linearized…
In this paper we calculate and visualize the dynamics of an ensemble of electrons trapping in an electrostatic wave of slowly increasing amplitude, illustrating that, despite disordering of particles in angle during the trapping transition…
We provide a fully nonlinear port-Hamiltonian formulation for discrete elastodynamical systems as well as a structure-preserving time discretization. The governing equations are obtained in a variational manner and represent index-1…
The definition of a consistent evolution equation for statistical hybrid quantum-classical systems is still an open problem. In this paper we analyze the case of Ehrenfest dynamics on systems defined by a probability density and identify…
The optical response of an electronic two-level system (TLS) coupled to an incident continuous wave (cw) electromagnetic (EM) field is simulated explicitly in one dimension by the following five approaches: (i) the coupled Maxwell-Bloch…
We apply the postquasistatic approximation, an iterative method for the evolution of self-gravitating spheres of matter, to study the evolution of dissipative and electrically charged distributions in General Relativity. We evolve…
Electric field gradients and chemical shielding tensors of the stable monoclinic crystal phase of ethanol are computed. The projector-augmented wave (PAW) and gauge-including projector-augmented wave (GIPAW) models in the periodic…
We propose a computationally efficient approach to the nonadiabatic time-dependent density functional theory (TDDFT) which is based on a representation of the frequency-dependent exchange correlation kernel as a response of a set of damped…
With the aim of describing real-time electron dynamics, we introduce an adiabatic approximation for the equation of motion of the one-body reduced-density matrix (one-matrix). The eigenvalues of the one-matrix, which represent the…
Nonadiabatic quantum interferences emerge whenever nuclear wavefunctions in different electronic states meet and interact in a nonadiabatic region. In this work, we analyze how nonadiabatic quantum interferences translate in the context of…