Related papers: An alternative derivation of ring-polymer molecula…
Polymer self-consistent field theory techniques are used to derive quantum density functional theory without the use of the theorems of density functional theory. Instead, a free energy is obtained from a partition function that is…
We demonstrate the existence of a dynamical quantum phase transition (DQPT) in a dissipative collective-spin model that exhibits the boundary time crystal (BTC) phase. We initialize the system in the ground state of the Hamiltonian in…
We present a rigorous derivation of a real space Full-Potential Multiple-Scattering-Theory (FP-MST), valid both for continuum and bound states, that is free from the drawbacks that up to now have impaired its development, in particular the…
We describe a modified transfer matrix renormalization group (TMRG) algorithm and apply it to calculate thermodynamic properties of the one-dimensional t-J model. At the supersymmetric point we compare with Bethe ansatz results and make…
A manifestly covariant, coordinate independent reformulation of the Thermodynamic Field Theory (TFT) is presented. The TFT is a covariant field theory that describes the evolution of a thermodynamic system, extending the near-equilibrium…
We develop a convergent reaction-drift-diffusion master equation (CRDDME) to facilitate the study of reaction processes in which spatial transport is influenced by drift due to one-body potential fields within general domain geometries. The…
We formulate a time-dependent density functional theory for the coupled dynamics of electrons and nuclei that goes beyond the Born-Oppenheimer (BO) approximation. We prove that the time-dependent marginal nuclear probability density…
A scarcity of known chemical kinetic parameters leads to the use of many reaction rate estimates, which are not always sufficiently accurate, in the construction of detailed kinetic models. To reduce the reliance on these estimates and…
Constrained molecular dynamics(CoMD) model, previously introduced for nuclear dynamics, has been extended to the atomic structure and collision calculations. Quantum effects corresponding to the Pauli and Heisenberg principle are enforced…
We present a model of the molecular transistor, operation of which is based on the interplay between two physical mechanisms, peculiar to open quantum systems that act in concert: PT-symmetry breaking corresponding to coalescence of…
We address the calculation of microcanonical reaction rates for processes involving significant nuclear quantum effects using ring-polymer molecular dynamics (RPMD), both with and without electronically non-adiabatic transitions. After…
We extend to finite temperature the fidelity approach to quantum phase transitions (QPTs). This is done by resorting to the notion of mixed-state fidelity that allows one to compare two density matrices corresponding to two different…
The extension of mixed quantum/classical theory (MQCT) to describe collisional energy transfer is developed for symmetric-top-rotor + linear-rotor system type and is applied to $ \rm ND_3 + \rm D_2 $. State-to-state transition cross…
Structural superlubricity, one of the most important concepts in modern tribology, has attracted lots of interest in both fundamental research and practical applications. However, the underlying model, known as the Prandtl-Tomlinson (PT)…
We study pressurised self-avoiding ring polymers in two dimensions using Monte Carlo simulations, scaling arguments and Flory-type theories, through models which generalise the model of Leibler, Singh and Fisher [Phys. Rev. Lett. Vol. 59,…
The time-dependent density-matrix theory (TDDM) gives a correlated ground state as a stationary solution of the time-dependent equations for one-body and two-body density matrices. The small amplitude limit of TDDM (STDDM) is a version of…
Quantum speed limit (QSL) is the lower bound on the time required for a state to evolve to a desired final state under a given Hamiltonian evolution. Three well-known QSLs exist Mandelstam-Tamm (MT), Margolus-Levitin (ML), and dual ML…
Time-dependent density-functional theory (TDDFT) is an extension of ground-state density-functional theory which allows the treatment of electronic excited states and a wide range of time-dependent phenomena in the linear and nonlinear…
We investigate the role of quantum state texture in dynamical quantum phase transitions by establishing a direct connection between critical nonequilibrium dynamics and the recently introduced notion of rugosity, a measure of the quantum…
The chiral phase transition at finite temperature T and/or chemical potential $\mu$ is studied using the QCD-like theory with a variational approach. The ``QCD-like theory'' means the improved ladder approximation with an infrared cutoff in…