Related papers: Nonadiabatic Field: A Conceptually Novel Approach …
Nuclear quantum effects and non-Born--Oppenheimer effects play a vital role in many chemical and biological processes, motivating the incorporation of such effects into dynamical simulations. In real-time nuclear--electronic orbital…
Nonadiabatic geometric phases are only dependent on the evolution path of a quantum system but independent of the evolution details, and therefore quantum computation based on nonadiabatic geometric phases is robust against control errors.…
Nonadiabatic dressed states of a quantum system interacting with an external electromagnetic field and the environment are presented. The relevant matrix elements within the specified states are found. A closed form expression of the…
In a Stark decelerator, polar molecules are slowed down and focussed by an inhomogeneous electric field which switches between two configurations. For the decelerator to work, it is essential that the molecules follow the changing electric…
We propose Neural Deformable Fields (NDF), a new representation for dynamic human digitization from a multi-view video. Recent works proposed to represent a dynamic human body with shared canonical neural radiance fields which links to the…
The dynamics of phase field crystal (PFC) modeling is derived from dynamical density functional theory (DDFT), for both single-component and binary systems. The derivation is based on a truncation up to the three-point direct correlation…
Neural network force field (NNFF) is a method for performing regression on atomic structure-force relationships, bypassing expensive quantum mechanics calculation which prevents the execution of long ab-initio quality molecular dynamics…
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…
A software package, called DFTBaby, is published, which provides the electronic structure needed for running non-adiabatic molecular dynamics simulations at the level of charge-consistent tight-binding DFT. A long-range correction is…
We develop and experimentally demonstrate a methodology for a full molecular frame quantum tomography (MFQT) of dynamical polyatomic systems. We exemplify this approach through the complete characterization of an electronically…
Time-dependent density-functional theory (TDDFT) treats dynamical exchange and correlation (xc) via a single-particle potential, Vxc(r,t), defined as a nonlocal functional of the density n(r',t'). The popular adiabatic local-density…
We study quantum adiabatic dynamics, where the slowly moving field is influenced by system's state (feedback). The information for the feedback is gained from non-disturbating measurements done on an ensemble of identical non-interacting…
In order to study electron-transfer mediated chemical processes on a metal surface, one requires not one but two potential energy surfaces (one ground state and one excited state) as in Marcus theory. In this letter, we report that a novel,…
We look at the time dependent fluctuations of the electrical charge in an open 1D quantum system represented by a quantum dot experiencing random lateral motion. In essentially non-adiabatic settings we study both diffusive and ballistic…
We decompose the quantum adiabatic evolution as the products of gauge invariant unitary operators and obtain the exact nonadiabatic correction in the adiabatic approximation. A necessary and sufficient condition that leads to adiabatic…
The interaction between electronic and vibrational degrees of freedom is an important mechanism in nonequilibrium charge transport through molecular nanojunctions. While adiabatic polaron-type coupling has been studied in great detail, new…
Adiabatic techniques offer some of the most promising tools to achieve high-fidelity control of the centre-of-mass degree of freedom of single atoms. As their main requirement is to follow an eigenstate of the system, constraints on timing…
Adiabatic passage employs a slowly varying time-dependent Hamiltonian to control the evolution of a quantum system along the Hamiltonian eigenstates. For processes of finite duration, the exact time evolving state may deviate from the…
Excited-state molecular dynamics (ESMD) simulations near conical intersections (CIs) pose significant challenges when using machine learning potentials (MLPs). Although MLPs have gained recognition for their integration into mixed…
Adiabatic quantum computation (AQC), which is particularly useful for combinatorial optimization, becomes more powerful by using excited states, instead of ground states. However, the excited-state AQC is prone to errors due to dissipation.…