Related papers: Quantum dynamical correlations: Effective potentia…
Developing new methods for the accurate and efficient calculations of real-time quantum correlation functions is deemed one of the most challenging problems of modern condensed matter theory. Many popular methods, such as centroid molecular…
In recent years, constant applied potential molecular dynamics has allowed to study the structure and dynamics of the electrochemical double-layer of a large variety of nanoscale capacitors. Nevertheless it remained impossible to simulate…
We have calculated the correlation energy of the homogeneous electron gas (HEG) and the dissociation energy curves of molecules with covalent bonds from a novel implementation of the adiabatic connection fluctuation dissipation (ACFD)…
This thesis is devoted to studying two tasks: refrigeration and the creation of correlations. In the refrigeration part, two different paradigms of cooling, namely coherent and incoherent, are defined. The connection that these paradigms…
Noise and errors are unavoidable in any realistic quantum process, including processes designed to reduce noise and errors in the first place. In particular, quantum thermodynamical protocols for cooling can be significantly affected,…
The treatment of quantum thermodynamic systems beyond weak coupling is of increasing relevance, yet extremely challenging. The evaluation of thermodynamic quantities in strong-coupling regimes requires a nonperturbative knowledge of the…
Constant-potential molecular dynamics (MD) simulations are indispensable for understanding the capacitance, structure, and dynamics of electrical double layers (EDLs) at the atomistic level. However, the classical constant-potential method,…
Quantum computing has the potential to reduce the computational cost required for quantum dynamics simulations. However, existing quantum algorithms for coupled electron-nuclear dynamics simulation either require fault-tolerant devices, or…
We develop a generalized hyperdynamics method, which is able to simulate slow dynamics in atomistic general (both energy and entropy-dominated) systems. We show that a few functionals of the pair correlation function, involving two-body…
The spatial fluctuations of a superfluid flowing in a weak random potential are investigated. We employ classical field theory to demonstrate that the disorder-averaged nonequilibrium second-order correlation of the order parameter at zero…
We compare the predicted phase behaviour of lead (Pb) using three different interatomic potential models, including an embedded atom method (EAM), a modified embedded atom method (MEAM), and a neural network-based machine-learned model in…
We develop a novel EDMD-type algorithm that captures the spectrum of the Koopman operator defined on a reproducing kernel Hilbert space of analytic functions. This method, which we call analytic EDMD, relies on an orthogonal projection on…
Very recently, we have introduced correlation consistent effective core potentials (ccECPs) derived from many-body approaches with the main target being its use in explicitly correlated methods but also in mainstream approaches. The ccECPs…
The generic behavior of quantum systems has long been of theoretical and practical interest. Any quantum process is represented by a sequence of quantum channels. We consider general ergodic sequences of stochastic channels with arbitrary…
Very recently, we introduced a set of correlation consistent effective core potentials (ccECPs) constructed within full many-body approaches. By employing significantly more accurate correlated approaches we were able to reach a new level…
In this work, we developed an interatomic potential for saturated hydrocarbons using the modified embedded-atom method (MEAM), a reactive semi-empirical many-body potential based on density functional theory and pair potentials. We…
We study the back-action of a nearby measurement device on electrons undergoing coherent transfer via adiabatic passage (CTAP) in a triple-well system. The measurement is provided by a quantum point contact capacitively coupled to the…
The rigorous description of correlated quantum many-body systems constitutes one of the most challenging tasks in contemporary physics and related disciplines. In this context, a particularly useful tool is the concept of effective pair…
Classical-like formulas are given in order to evaluate thermal averages of observables belonging to a quantum nonlinear system with dissipation described by the Caldeira-Leggett model [Phys. Rev. Lett. 46, 211 (1981); Ann. Phys. (N.Y.) 149,…
The DCA$^+$ algortihm was recently introduced to extend the dynamic cluster approximation (DCA) with a continuous lattice self-energy in order to achieve better convergence with cluster size. Here we extend the DCA$^+$ algorithm to the…