Related papers: Conditional wavefunction theory: a unified treatme…
We present an efficient \textit{ab initio} algorithm for quantum dynamics simulations of interacting systems that is based on the conditional decomposition of the many-body wavefunction [Phys. Rev. Lett. 113, 083003 (2014)]. Starting with…
We propose a novel method to describe realistically ionization processes with absorbing boundary conditions in basis expansion within the formalism of the so-called Non-Adiabatic Quantum Molecular Dynamics. This theory couples…
We derive a multiconfigurational time-dependent Hartree theory for systems with particle conversion. In such systems particles of one kind can convert to another kind and the total number of particles varies in time. The theory thus extends…
A new methodology of simulating nonadiabatic dynamics using frozen-width Gaussian wavepackets within the moving crude adiabatic representation with the on-the-fly evaluation of electronic structure is presented. The main feature of the new…
An approach to the quantum-classical mechanics of phase space dependent operators, which has been proposed recently, is remodeled as a formalism for wave fields. Such wave fields obey a system of coupled non-linear equations that can be…
The rich and diverse dynamics of particle-based systems ultimately originates from the coupling of their degrees of freedom via internal interactions. To arrive at a tractable approximation of such many-body problems, coarse-graining is…
We develop the continuum mechanics of quantum many-body systems in the linear response regime. The basic variable of the theory is the displacement field, for which we derive a closed equation of motion under the assumption that the…
Nonadiabatic corrections in molecules composed of a few atoms are considered. It is demonstrated that a systematic perturbative expansion around the adiabatic solution is possible, with the expansion parameter being the electron-nucleus…
The time-dependent variational principle for many-body trial states is used to discuss the relation between the approaches of different molecular dynamics models to describe indistinguishable fermions. Early attempts to include effects of…
We introduce a simple ansatz for the wavefunction of a many-body system based on coupled forward and backward-propagating semiclassical trajectories. This method is primarily aimed at, but not limited to, treating nonequilibrium dynamics in…
A time-dependent multiconfigurational self-consistent field theory is presented to describe the many-body dynamics of a gas of identical bosonic atoms confined to an external trapping potential at zero temperature from first principles. A…
A constructive theoretical platform for the description of quantum space-time crystals uncovers for $N$ interacting and ring-confined rotating particles the existence of low-lying states with proper space-time crystal behavior. The…
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…
Wavefunction effects in uncorrelated systems are characterized by the Berry curvature and quantum metric. Beyond those, we propose gauge-independent tensors describing Bloch wavefunction effects on local interaction between correlated…
Accurate wave-function descriptions of pristine and defected solids remain challenging due to the simultaneous presence of finite-size, basis-set, and correlation errors. While embedding techniques alleviate finite-size effects and…
Variational wave functions are very useful for describing the panoply of ground states found in interacting many-electron systems. Some particular trial states are "adiabatically" linked to a reference state, from which they borrow the…
We consider a nonlinear microcavity separating a waveguide channel into two parts so as the coupling between them is possible only due to the resonant properties of the microcavity. We provide a rigorous derivation of the equations used in…
The quasiparticle wavefunction of a many-electron system is traditionally defined as the eigenfunction of the quasiparticle eigenvalue equation involving the self-energy. In this article a new concept of a quasiparticle wavefunction is…
Composites are ideally suited to achieve desirable multifunctional effective properties since the best properties of different materials can be judiciously combined with designed microstructures. Here we establish cross-property relations…
The topological features of quantum many-body wave functions are known to have profound consequences for the physics of ground-states and their low-energy excitations. We describe how topology influences the dynamics of many-body systems…