Mauger, Nastasia Plé, Thomas Lagardère, Louis Bonella, Sara Mangaud, Etienne Piquemal, Jean-Philip Huppert, Simon

We demonstrate the accuracy and efficiency of a recently introduced approach to account for nuclear quantum effects (NQE) in molecular simulations: the adaptive Quantum Thermal Bath (adQTB). In this method, zero point energy is introduced through a generalized Langevin thermostat designed to precisely enforce the quantum fluctuation-dissipation the...

Cabo Bizet, Nana Damián, César Obregón, Octavio Santos-Silva, Roberto
Published in
Frontiers in Physics

Exploring the analogy between quantum mechanics and statistical mechanics, we formulate an integrated version of the Quantropy functional. With this prescription, we compute the propagator associated to Boltzmann–Gibbs statistics in the semiclassical approximation as K = F ( T ) exp ( i S c l / ℏ ) . We determine also propagators associated to diff...

garcia-chung, angel gutiérrez-ruiz, daniel vergara, j. david

Dirac’s formalism for constrained systems is applied to the analysis of time-dependent Hamiltonians in the extended phase space. We show that the Lewis invariant is a reparametrization invariant, and we calculate the Feynman propagator using the extended phase space description. We show that the Feynman propagator’s quantum phase is given by the bo...

Popat, Sundeep

Simulating the motion of atoms and molecules is a challenging problem, especially when the dynamics of the atomic nuclei need to be treated quantum mechanically. In this thesis we analyse three path-integral based approximations for computing quantum time-correlation functions: constant-uncertainty molecular dynamics (CUMD), the fitted harmonic app...

Dabelow, Lennart Eichhorn, Ralf
Published in
Frontiers in Physics

Active matter systems are driven out of equilibrium by conversion of energy into directed motion locally on the level of the individual constituents. In the spirit of a minimal description, active matter is often modeled by so-called active Ornstein-Uhlenbeck particles an extension of passive Brownian motion where activity is represented by an addi...

Trenins, Georgijs

We develop a theory for approximating quantum time-correlation functions using the classical dynamics of coordinates subject to thermally averaged Feynman path fluctuations (“the mean field”). This theory approximates the dynamics of systems at thermal equilibrium that follow quantum Boltzmann statistics and undergo rapid quantum decoherence. As it...

Hirshberg, Barak Rizzi, Valerio Parrinello, Michele

Trapped Bosons exhibit fundamental physical phenomena and are potentially useful for quantum technologies. We present a method for simulating Bosons using path integral molecular dynamics. A main challenge for simulations is including all permutations due to exchange symmetry. We show that evaluation of the potential can be done recursively, avoidi...

hongo, masaru hidaka, yoshimasa

A derivation of anomaly-induced transport phenomena&mdash / the chiral magnetic/vortical effect&mdash / is revisited based on the imaginary-time formalism of quantum field theory. Considering the simplest anomalous system composed of a single Weyl fermion, we provide two derivations: perturbative (one-loop) evaluation of the anomalous transport coe...

Lotz, Aïleen Gosselin, Pierre Wambst, Marc

This paper presents an analytical treatment of economic systems with an arbitrary number of agents that keeps track of the systems' interactions and agents' complexity. This formalism does not seek to aggregate agents. It rather replaces the standard optimization approach by a probabilistic description of both the entire system and agents'behaviors...

Gosselin, Pierre Lotz, Aïleen Wambst, Marc

This paper presents an analytical treatment of economic systems with an arbitrary number of agents that keeps track of the systems' interactions and agent's complexity. The formalism does not seek to aggregate agents: it rather replaces the standard optimization approach by a probabilistic description of the agents' behaviors and of the whole syste...