Related papers: Computing linear optical spectra in the presence o…
The density-matrix renormalization-group (DMRG) method is used to investigate optical excitations in the Mott insulating phase of a one-dimensional extended Hubbard model. The linear optical conductivity is calculated using the dynamical…
Modern machine learning models use an ever-increasing number of parameters to train (175 billion parameters for GPT-3) with large datasets to obtain better performance. Bigger is better has been the norm. Optical computing has been…
We investigate geometric phase (GP) effects in nonadiabatic transitions through a conical intersection (CI) in an N-dimensional linear vibronic coupling (ND-LVC) model. This model allows for the coordinate transformation encompassing all…
Graph-based linear scaling electronic structure theory for quantum-mechanical molecular dynamics simulations is adapted to the most recent shadow potential formulations of extended Lagrangian Born-Oppenheimer molecular dynamics, including…
This article is aimed at studying the effects of the dimensional crossover (DC) on physical properties of condensed systems near phase transition and critical points. Here we consider the following problems: (1) the theoretical provisions…
The nonlinear optical properties and electro-optic effects of some oxygen-octahedric ferroelectrics are studied by the density functional theory (DFT) in the local density approximation (LDA) expressions based on first principle…
Nonadiabaticity, i.e., the effect of mixing electronic states by nuclear motion, is a central phenomenon in molecular science. The strongest nonadiabatic effects arise due to the presence of conical intersections of electronic energy…
We report on the new non--linear optical signatures of quantum phase transitions in the high-temperature superconductor YBCO, observed through high harmonic generation. While the linear optical response of the material is largely unchanged…
We develop and implement an exact conical intersection nonadiabatic wave packet dynamics method that combines the local diabatic representation, Strang splitting for the total molecular propagator, and discrete variable representation with…
We consider in this paper a velocity discretized version of the full linear kinetic BGK model and the corresponding limit for small Knudsen number, the linearised Euler or acoustic system. Considering these equations on networks, coupling…
Solving large, sparse linear systems is a fundamental workload in scientific computing and engineering simulations, often dominating runtime and energy consumption in high-performance computing (HPC) applications. In this work, we explore…
Understanding how non-adiabatic terms affect quantum dynamics is fundamental to improving various protocols for quantum technologies. We present a novel approach to computing the Adiabatic Gauge Potential (AGP), which gives information on…
We have modeled the metabolic process running in aerobic cells as open nonlinear dissipative systems. The map of metabolic paths and the general scheme of a dissipative system participating in the transformation of steroids are constructed.…
We develop methods to calculate the curvature power spectrum in models where features in the inflaton potential nonlinearly excite modes and generate high frequency features in the spectrum. The first nontrivial effect of excitations…
Two-dimensional (2D) spectroscopy provides information about dissipative processes subsequent to electronic excitation, which play a functional role in energy harvesting materials and devices. This technique is particularly sensitive to…
Molecular dynamics facilitates the simulation of a complex system to be analyzed at molecular and atomic levels. Simulations can last a long period of time, even months. Due to this cause the graphics processing units (GPUs) and multi-core…
We consider a dynamical system subjected to weak but adiabatically slow fluctuations of external origin. Based on the ``adiabatic following'' approximation we carry out an expansion in \alpha/|\mu|, where \alpha is the strength of…
Energy transfer during molecular collisions on metal surfaces plays a pivotal role in a host of critical interfacial processes. Despite significant efforts, our understanding of relevant energy transfer mechanisms, even in an…
We present an approach to calculate the optical absorption spectra that combines the quasiparticle self-consistent GW method [Phys. Rev. B, 76 165106 (2007)] for the electronic structure with the solution of the ladder approximation to the…
We present a computer-assisted approach to coarse-graining the evolutionary dynamics of a system of nonidentical oscillators coupled through a (fixed) network structure. The existence of a spectral gap for the coupling network graph…