Related papers: Problem-free time-dependent variational principle …
We propose a thermodynamics-based learning strategy for non-equilibrium evolution equations based on Onsager's variational principle, which allows to write such PDEs in terms of two potentials: the free energy and the dissipation potential.…
In this contribution, we extend our framework for analyzing and visualizing correlated many-electron dynamics to non-variational, highly scalable electronic structure method. Specifically, an explicitly time-dependent electronic wave packet…
Previous years researchers began to simulate open quantum system, taking into account the interaction between system and the environment. One approach to deal with this problem is to use the density matrix within the Liouville-von-Neumann…
In this work, the dynamics of dephasing (without relaxation) in the presence of a chaotic oscillator is theoretically investigated. The time-dependent density functional theory (TDDFT) framework was employed in tandem with the Lindblad…
Employing a phase space which includes the (Riemann-Liouville) fractional derivative of curves evolving on real space, we develop a restricted variational principle for Lagrangian systems yielding the so-called restricted fractional…
Real-time propagation methods for chemistry and physics are invariably formulated using variational techniques. The time-dependent bivariational principle (TD-BIVP) is known to be the proper framework for coupled-cluster type methods, and…
A recent proposal by Hallam et al. suggested using the chaotic properties of the semiclassical equations of motion, obtained by the time dependent variational principle (TDVP), as a characterization of quantum chaos. In this paper, we…
The systems with small binding energies and widely distributed in space bound-state wave functions are considered. Because the interaction potential is weak and rather localized compared to the characteristic sizes of wave functions of…
Predicting the dynamical properties of topological matter is a challenging task, not only in theoretical and experimental settings, but also numerically. This work proposes a variational approach based on a time-dependent correlated Ansatz,…
We extend the time-dependent variational principle to the setting of dissipative dynamics. This provides a locally optimal (in time) approximation to the dynamics of any Lindblad equation within a given variational manifold of mixed states.…
We introduce a novel, model-independent method for the efficient simulation of low-entropy systems, whose dynamics can be accurately described with a limited number of states. Our method leverages the time-dependent variational principle to…
Time-dependent density functional theory (TDDFT) is rapidly emerging as a premier method for solving dynamical many-body problems in physics and chemistry. The mathematical foundations of TDDFT are established through the formal existence…
The concept of time-coarsened density matrix for open systems has frequently featured in equilibrium and non-equilibrium statistical mechanics, without being probed as to the detailed consequences of the time averaging procedure. In this…
A key issue in dimension reduction of dissipative dynamical systems with spectral gaps is the identification of slow invariant manifolds. We present theoretical and numerical results for a variational approach to the problem of computing…
An approximate method based on adiabatic time dependent density functional theory (TDDFT) is presented, that allows for the description of the electron dynamics in nanoscale junctions under arbitrary time dependent external potentials. In…
We propose a quantum-classical hybrid algorithm to simulate the non-equilibrium steady state of an open quantum many-body system, named the dissipative-system Variational Quantum Eigensolver (dVQE). To employ the variational optimization…
Unitary transformations can allow one to study open quantum systems in situations for which standard, weak-coupling type approximations are not valid. We develop here an extension of the variational (polaron) transformation approach to open…
Variational principles play a fundamental role in deriving evolution equations of physics. They are working well in case of nondissipative evolution but for dissipative systems they are not unique, not predictive and not constructive. With…
One route to numerically propagating quantum systems is time-dependent density functional theory (TDDFT). The application of TDDFT to a particular system's time evolution is predicated on $V$-representability which we have analyzed in a…
We prove the existence of the exact density-functional theory formalism for open electronic systems, and develop subsequently an exact time-dependent density-functional theory (TDDFT) formulation for the dynamic response. The TDDFT…