相关论文: Time-reversible Born-Oppenheimer molecular dynamic…

We perform model calculations for a stretched LiF molecule, demonstrating that nonadiabatic charge transfer effects can be accurately and seamlessly described within a density functional framework. In alkali halides like LiF, there is an…

An approach to non-adiabatic dynamics of atoms in molecular and condensed matter systems under general non-equilibrium conditions is proposed. In this method interaction between nuclei and electrons is considered explicitly up to the second…

Time reversal in a macroscopic system is contradicting daily experience. It is practically impossible to restore a shattered cup to its original state by just time reversing the microscopic dynamics that led to its breakage. Yet, with the…

We present a computationally tractable scheme of time-dependent transport phenomena within open-boundary time-dependent density-functional-theory. Within this approach all the response properties of a system are determined from the…

We present an implementation of the multiconfiguration time-dependent Hartree-Fock method based on the adaptive finite element method for molecules under intense laser pulses. For efficient simulations, orbital functions are propagated by a…

We show that short pulses propagating in zero-gap periodic systems can be reversed with 100% efficiency by using weak non-adiabatic tuning of the wave velocity at time-scales that can be much slower than the period. Unlike previous schemes,…

This paper formulates time-dependent, force-free, degenerate electrodynamics as a hyperbolic system of conservation laws. It is shown that this system has four characteristic modes, a pair of fast waves propagating with the speed of light…

The Kohn-Sham approach to time-dependent density-functional theory (TDDFT) can be formulated, in principle exactly, by invoking the force-balance equation for the density, which leads to an explicit expression for the exchange-correlation…

The exact nuclear time-dependent potential energy surface arises from the exact decomposition of electronic and nuclear motion, recently presented in [A. Abedi, N. T. Maitra, and E. K. U. Gross, Phys. Rev. Lett. 105, 123002 (2010)]. Such…

We present the exact adiabatic theory for the dynamics of the inhomogeneous density distribution of a classical fluid. Erroneous particle number fluctuations of dynamical density functional theory are absent, both for canonical and grand…

We investigate the time an electronic excitation travels in a supermolecular setup using a measurement process in an open quantum-system framework. The approach is based on the stochastic Schr\"odinger equation and uses a Hamiltonian from…

We present an improved field-theoretic approach to the grand-canonical potential suitable for linear scaling molecular dynamics simulations using forces from self-consistent electronic structure calculations. It is based on an exact…

Biological and engineered systems operate by coupling function to the transfer of heat and/or particles down a thermal or chemical gradient. In idealized \textit{deterministically} driven systems, thermodynamic control can be exerted…

A recent interpretation of the caloric curve based on the expansion of the abraded spectator nucleus is re-analysed in the framework of the Time-Dependent Hartree-Fock (TDHF) evolution. It is shown that the TDHF dynamics is more complex…

We study the equilibration and relaxation processes within the time-dependent Hartree-Fock approach using the Wigner distribution function. On the technical side we present a geometrically unrestricted framework which allows us to calculate…

The strength functions of quadrupole modes in the unstable oxygen isotopes 22O and 24O are calculated using an extended version of the time-dependent Hartree-Fock theory known as the time-dependent density-matrix theory (TDDM). It is found…

A self-consistent nonlinear hydrodynamic theory is presented of the propagation of a long and thin relativistic electron beam, for a typical plasma wake field acceleration configuration in an unmagnetized and overdense plasma. The random…

Within the description of stochastic differential equations it is argued that the existence of Boltzmann-Gibbs type distribution in economy is independent of the time reversal symmetry in econodynamics. Both power law and exponential…

The issue of how time reversible microscopic dynamics gives rise to macroscopic irreversible processes has been a recurrent issue in Physics since the time of Boltzmann whose ideas shaped, and essentially resolved, such an apparent…

We prove both analytically and numerically that the total angular momentum of a molecular system undergoing adiabatic Born-Oppenheimer dynamics is conserved only when pseudo-magnetic Berry forces are taken into account. This finding sheds…