相关论文: Time-reversible Born-Oppenheimer molecular dynamic…
In this article, we derive fully guaranteed error bounds for the energy of convex nonlinear mean-field models. These results apply in particular to Kohn-Sham equations with convex density functionals, which includes the reduced Hartree-Fock…
The conditions under which stochastic systems of infinitely many interacting particles can maintain sufficient spatial order to move coherently along a time-periodic orbit, thereby breaking the time-translation invariance of the underlying…
An extended time-dependent Hartree-Fock theory, known as the time-dependent density-matrix theory (TDDM), is solved as a time-independent eigenvalue problem for low-lying $2^+$ states in $^{24}$O to understand the foundation of the rather…
We present the molecular hyperdynamics algorithm and its implementation to the nonorthogonal tight-binding model NTBM and the corresponding software. Due to its multiscale structure, the proposed approach provides the long time scale…
Describing time-dependent many-body systems where correlation effects play an important role remains a major theoretical challenge. In this paper we develop a time-dependent many-body theory that is based on the two-particle reduced density…
A remarkable consequence of spontaneously breaking the time translational symmetry in a system, is the emergence of time crystals. In periodically driven systems, discrete time crystals (DTC) can be realized which have a periodicity that is…
Simulating the irreversible quantum dynamics of exciton and electron transfer problems poses a nontrivial challenge. Because the irreversibility of the system dynamics is a result of quantum thermal activation and dissipation caused by the…
All of the basic microsopic physical laws are time reversible. In contrast, the second law of thermodynamics, which is a macroscopic physical representation of the world, is able to describe irreversible processes in an isolated system…
Molecular absorption and photo-electron spectra can be efficiently predicted with real-time time-dependent density-functional theory (TDDFT). We show here how these techniques can be easily extended to study time-resolved pump-probe…
We report experimental evidence of a remarkable spontaneous time reversal symmetry breaking in two dimensional electron systems formed by atomically confined doping of phosphorus (P) atoms inside bulk crystalline silicon (Si) and germanium…
When dealing with highly accurate modeling of time and frequency transfers into arbitrarily moving dielectrics medium, it may be convenient to work with Gordon's optical spacetime metric rather than the usual physical spacetime metric.…
A novel treatment of non-adiabatic couplings is proposed. The derivation starts from the long-known, but not well-known, fact that the wave function of the complete system of elctrons and nuclei can be written, without approximation, as a…
In the present work, a new time-dependent exchange theory is presented wherein the symmetry constraints, on a multi-electron wavefunction, are properly accounted for. In so doing, the equations of motion, incorporating the required…
We illustrate through explicit numerical calculations how the Born-rule probability densities of non-relativistic quantum mechanics emerge naturally from the particle dynamics of de Broglie-Bohm pilot-wave theory. The time evolution of a…
New method for dissociation of diatomic molecule based on nonperiodic excitation generated by energy-feedback control mechanism is proposed. The energy-feedback control uses frequency-energy (FE) relation of the natural oscillations to…
This work identifies geometric effects on dynamics due to nonadiabatic couplings in Born Oppenheimer systems and provides a systematic method for deriving corrections to mixed quantum-classical methods. Specifically, an exact path integral…
The dynamics of a generic class of scalar active matter exhibiting a diffusivity edge is studied in a confining potential where the amplitude is governed by a time-dependent protocol. For such non-equilibrium systems, the diffusion…
We show that an asymmetric two-fermion two-site Hubbard model illustrates the essential features of long-range charge-transfer dynamics in a real-space molecule. We apply a resonant field that transfers one fermion from one site to the…
By inverting the time-dependent Kohn-Sham equation for a numerically exact dynamics of the helium atom, we show that the dynamical step and peak features of the exact correlation potential found previously in one-dimensional models persist…
We provide a framework to solve generic models describing the dissociation of multiple molecular Bose-Einstein condensates in a nonadiabatic regime. The competition between individual chemical reactions can lead to non-trivial dependence on…