Related papers: Time-dependent density functional theory with twis…
The dynamics of a many-body system coupled to an external environment represents a fundamentally important problem. To this class of open quantum systems pertains the study of energy transport and dissipation, dephasing, quantum measurement…
The primary computational challenge when simulating nonadiabatic ab initio molecular dynamics is the unfavorable compute costs of electronic structure calculations with molecular size. Simple electronic structure theories, like…
Conceiving a molecule as composed of smaller molecular fragments, or subunits, is one of the pillars of the chemical and physical sciences, and leads to productive methods in quantum chemistry. Using a fragmentation scheme, efficient…
Estimating global properties of many-body quantum systems such as entropy or bipartite entanglement is a notoriously difficult task, typically requiring a number of measurements or classical post-processing resources growing exponentially…
Imaginary-time time-dependent Density functional theory (it-TDDFT) has been proposed as an alternative method for obtaining the ground state within density functional theory (DFT) which avoids some of the difficulties with convergence…
We discuss time dependent quantum systems on bounded domains. Our work may be viewed as a framework for several models, including linear iterations involved in time dependent density functional theory (TDDFT), the Hartree-Fock model, or…
We formulate thermal quantum field theory on a finite spatial periodic volume undergoing rotation. Traditional compactifications at finite temperature without rotations typically involve ${\mathbb T}^4$ as the space-time manifold within a…
Warm dense matter (WMD) describes an intermediate phase, between condensed matter and classical plasmas, found in natural and man-made systems. In a laboratory setting, WDM needs to be created dynamically. It is typically laser or…
In many physical situations the behavior of a quantum system is affected by interaction with a larger environment. We develop, using the method of influence functional, how to deduce the density matrix of the quantum system incorporating…
We present a fully comprehensive multi-mode quantum treatment based on the truncated Wigner approximation (TWA) to study many-body effects and quantum fluctuations on the formation of a discrete time crystal (DTC) in a Bose-Einstein…
The nonequilibrium thermodynamics of interacting quantum many-body systems is investigated within the framework of thermal time-dependent density functional theory using a generalized linear-response formulation for the full quantum work…
This article presents a systematic method for designing time-varying Control Barrier Functions (CBF) composed of a time-invariant component and multiple time-dependent components, leveraging structural properties of the system dynamics. The…
In the current density functional theory of linear and nonlinear time-dependent phenomena, the treatment of exchange and correlation beyond the level of the adiabatic local density approximation is shown to lead to the appearance of…
Most applications of time-dependent density-functional theory (TDDFT) use the adiabatic local-density approximation (ALDA) for the dynamical exchange-correlation potential Vxc(r,t). An exact (i.e., nonadiabatic) extension of the…
It has recently become clear that simulations under amorphpous boundary conditions (ABCs) can provide valuable information on the dynamics and thermodynamics of disordered systems with no obvious ordered parameter. In particular, they allow…
We analyze possible nonlinear exciton-exciton correlation effects in the optical response of semiconductors by using a time-dependent density-functional theory (TDDFT) approach. For this purpose, we derive the nonlinear (third-order) TDDFT…
Boundary time crystals (BTC's) are non-equilibrium phases of matter occurring in quantum systems in contact to an environment, for which a macroscopic fraction of the many body system breaks time translation symmetry. We study BTC's in…
Lattice quantum chromodynamics calculations of multi-baryon systems with physical quark masses would start a new age of ab initio predictions in nuclear physics. Performed on a finite grid, such calculations demand extrapolation of their…
We present a constructive derivation of a time-dependent deformation functional theory -- a collective variable approach to the nonequalibrium quantum many-body problem. It is shown that the motion of infinitesimal fluid elements (i.e. a…
This paper proposes a new method, in the frequency domain, to define absorbing boundary conditions for general two-dimensional problems. The main feature of the method is that it can obtain boundary conditions from the discretized equations…