Related papers: Analysis of the Time Reversible Born-Oppenheimer M…
We find the conditions under which a quantum regression theorem can be assumed valid for non-Markovian master equations consisting in Lindblad superoperators with memory kernels. Our considerations are based on a generalized Born-Markov…
We extend the theory of spectral submanifolds (SSMs) to general non-autonomous dynamical systems that are either weakly forced or slowly varying. Examples of such systems arise in structural dynamics, fluid-structure interactions and…
A new "on the fly" method to perform Born-Oppenheimer ab initio molecular dynamics (AIMD) is presented. Inspired by Ehrenfest dynamics in time-dependent density functional theory, the electronic orbitals are evolved by a Schroedinger-like…
The response to the field sequence of nonresonant hole burning, a pump-wait-probe experiment originally designed to investigate slow relaxation in complex systems, is calculated for a model of Brownian oscillators, thus including inertial…
Computer simulation methods, such as Monte Carlo or Molecular Dynamics, are very powerful computational techniques that provide detailed and essentially exact information on classical many-body problems. With the advent of ab-initio…
The recent progress of linear-scaling or O(N) methods in the density functional theory (DFT) is remarkable. We expect that first-principles molecular dynamics (FPMD) simulations based on DFT can now treat more realistic and complex systems…
We apply Thermostatted Ring Polymer Molecular Dynamics (TRPMD), a recently-proposed approximate quantum dynamics method, to the computation of thermal reaction rates. Its short-time Transition-State Theory (TST) limit is identical to…
Tensor-optimized antisymmetrized molecular dynamics (TOAMD) is the basis of the successive variational method for nuclear many-body problem. We apply TOAMD to finite nuclei to be described by the central interaction with strong short-range…
We show that any non-relativistic quantum N-body dynamics problem with pairwise interactions can be exactly reformulated in terms of N well behaved 1-body stochastic density equations. Specifically, the time evolving N-body density matrix…
This is a review paper concerned with the global consistency of the quantum dynamics of non-commutative systems. Our point of departure is the theory of constrained systems, since it provides a unified description of the classical and…
The promise of chemical computation lies in controlling systems incompatible with traditional electronic micro-controllers, with applications in synthetic biology and nano-scale manufacturing. Computation is typically embedded in…
Thermodynamic irreversibility is a crucial property of living matter. Irreversible processes maintain spatiotemporally complex structures and functions characteristic of living systems. In high-dimensional biological dynamics, robust and…
Stable, accurate, divergence-free simulation of magnetized supersonic turbulence is a severe test of numerical MHD schemes and has been surprisingly difficult to achieve due to the range of flow conditions present. Here we present a new,…
We introduce a simple yet significant improvement to the time-evolving block decimation (TEBD) tensor network algorithm for simulating the time dynamics of strongly correlated one-dimensional (1D) mixed quantum states. The efficiency of 1D…
Time-reversal symmetry, which requires that the dynamics of a system should not change with the reversal of time axis, is a fundamental property that frequently holds in classical and quantum mechanics. In this paper, we propose a novel…
Most experimental protocols for measuring scrambling require time evolution with a Hamiltonian and with the Hamiltonian's negative counterpart (backwards time evolution). Engineering controllable quantum many-body systems for which such…
In \cite{one}, we have introduced the Born-Oppenheimer (BO) renormalization group approach to high energy hadronic collisions and derived the BO approximation for the light cone wave function of a fast moving projectile hadron. In this…
Revealing possible long-living coherence in ultrafast processes allows detecting genuine quantum mechanical effects in molecules. To investigate such effects from a quantum chemistry perspective, we have developed a method for simulating…
We introduce a description of the collective transverse dynamics of charged (proton) beams in the stability regime by suitable classical stochastic fluctuations. In this scheme, the collective beam dynamics is described by time--reversal…
We analyze ultrafast tunneling experiments in which electron transport through a localized orbital is induced by a single cycle THz pulse. We include both electron-electron and electron-phonon interactions on the localized orbital using the…