Related papers: Nonadiabatic Dynamics with Constrained Nuclear-Ele…
Superionic phase transitions have attracted extensive interest for decades due to their promising applications and rich underlying physics. In particular, complicated many-body effects and nonadiabatic dynamics are believed to play…
We provide a general formula of quantum transfer that includes the non-adiabatic effect under periodic environmental modulation by using full counting statistics in Hilbert-Schmidt space. Applying the formula to an anharmonic junction model…
Adiabatic optimal control schemes are essential for advancing the practical implementation of quantum technologies. However, the vast array of possible adiabatic protocols, combined with their dependence on the particular quantum system and…
Using first-principles molecular dynamics, we study the influence of nuclear quantum effects (NQEs) and nonlocal exchange--correlation density functionals (DFs) near molecular dissociation in liquid hydrogen. NQEs strongly influence…
We present a model for Desorption Induce by (Multiple) Electronic Transitions (DIET/DIMET) based on potential energy surfaces calculated with the Delta Self-Consistent Field extension of Density Functional Theory. We calculate potential…
We summarize several new developments in the nuclear equation of state for supernova simulations and neutron stars. We discuss an updated and improved Notre-Dame-Livermore Equation of State (NDL EoS) for use in supernovae simulations. This…
Quantum thermodynamics aims at investigating both the emergence and the limits of the laws of thermodynamics from a quantum mechanical microscopic approach. In this scenario, thermodynamic processes with no heat exchange, namely, adiabatic…
Beyond the adiabatic regime, our understanding of quantum dynamics in coupled systems remains limited, and the choice of representation continues to obscure physical interpretation and simulation accuracy. Here we propose a natural and…
The nonadiabatic quantum kinetic equations and Dirac-Heisenberg-Wigner formalism for Schwinger pair production in a spatially uniform and time-varying electric field with multiple components are derived and proven to be equivalent. The…
Nonadiabatic molecular dynamics is an effective method for modeling nonradiative decay in electronically excited molecules. Its accuracy depends strongly on the quality of the potential energy surfaces, and its affordability for long…
Simulating the molecular dynamics (MD) using classical or semi-classical trajectories provides important details for the understanding of many chemical reactions, protein folding, drug design, and solvation effects. MD simulations using…
Simulating nonadiabatic effects with many-body wave function approaches is an open field with many challenges. Recent interest has been driven by new algorithmic developments and improved theoretical understanding of properties unique to…
We derive a Hierarchical Equations of Motion (HEOM) description of nonadiabatic Herzberg-Teller type coupling effects and of non-Condon effects in a system of electronic transitions interacting with intra- and inter-molecular vibrational…
A nonadiabatic scheme for the description of the coupled electron and nuclear motions in the ozone molecule was proposed recently. An initial coherent nonstationary state was prepared as a superposition of the ground state and the excited…
The traditional approach to nuclear physics encodes phase shift information in a nucleon-nucleon (NN) potential, producing a nucleon-level interaction that captures the sub-GeV consequences of QCD. A further reduction to the nuclear scale…
Using a generalized energy-conserving transition probability, it is shown how nonadiabatic calculations, within the Wigner-Heisenberg representation of quantum mechanics, can be reliably extended to far longer times than those allowed by a…
We consider an implementation of the adiabatic spin dynamics approach in a tight-binding description of the electronic structure. The adiabatic approximation for spin-degrees of freedom assumes that the faster electronic degrees of freedom…
Nonadiabatic holonomic quantum computation has received increasing attention due to the merits of both robustness against control errors and high-speed implementation. A crucial step in realizing nonadiabatic holonomic quantum computation…
The nonadiabatic geometric quantum computation may be achieved using coupled low-capacitance Josephson juctions. We show that the nonadiabtic effects as well as the adiabatic condition are very important for these systems. Moreover, we find…
We discuss the evolution of purity in mixed quantum/classical approaches to electronic nonadiabatic dynamics in the context of the Ehrenfest model. As it is impossible to exactly determine initial conditions for a realistic system, we…