Related papers: Exact tunneling splittings from symmetrized path i…
Using a recently developed procedure - multiple wave packet decomposition - here we study the phase time formulation for tunneling/reflecting particles colliding with a potential barrier. To partially overcome the analytical difficulties…
We study ultracold collisions of ions with neutral atoms in traps. Recently, ultracold atom-ion systems are becoming available in experimental setups, where their quantum states can be coherently controlled. This allows for an…
We propose a modification of the embedded-atom method-type potential aiming at reconciling simulated melting and ground-state properties of metals by means of classical molecular dynamics. Considering titanium, magnesium, gold, and platinum…
A new simulation approach of field evaporation is presented. The model combines classical electrostatics with molecular dynamics (MD) simulations. Unlike previous atomic-level simulation approaches, our method does not rely on an…
We study the decay of general initial states out of a metastable potential well in quantum mechanics. We provide a closed-form expression for the probability current that tunnels through the barrier in terms of the resonant states into…
The exact factorization approach has led to the development of new mixed quantum-classical methods for simulating coupled electron-ion dynamics. We compare their performance for dynamics when more than two electronic states are occupied at…
The use of ring polymer molecular dynamics (RPMD) for the direct simulation of electron transfer (ET) reaction dynamics is analyzed in the context of Marcus theory, semiclassical instanton theory, and exact quantum dynamics approaches. For…
Applying a technique developed recently [1,2] for an harmonic oscillator coupled to a bath of harmonic oscillators, we present an exact solution for the tunneling problem in an Ohmic dissipative system with inverted harmonic potential. The…
Most recently, the path integral molecular dynamics has been successfully used to consider the thermodynamics of single-component identical bosons and fermions. In this work, the path integral molecular dynamics is developed to simulate the…
Spectroscopic measurements with low-temperature scanning tunneling microscopes have been used very successfully for studying not only individual atomic or molecular spins on surfaces but also complexly designed coupled systems. The symmetry…
Although the path-integral formalism is known to be equivalent to conventional quantum mechanics, it is not generally obvious how to implement path-based calculations for multi-qubit entangled states. Whether one takes the formal view of…
Superconducting qubits already demonstrated potential in emulating coherent back scattering or weak localization (WL) and tunnelling phenomena however, in a real multipath system they have not been verified yet.Here we show how a…
Currents across thin insulators are commonly taken as single electrons moving across classically forbidden regions; this independent particle picture is well-known to describe most tunneling phenomena. Examining quantum transport from a…
(Pseudo)random sampling, a costly yet widely used method in (probabilistic) machine learning and Markov Chain Monte Carlo algorithms, remains unfeasible on a truly large scale due to unmet computational requirements. We introduce an…
A numerical algorithm based on the probabilistic path integral approach for solving Schroedinger equation has been devised to treat molecular systems without Born-Oppenheimer approximation in the non relativistic limit at zero temperature…
We generalize the string method, originally designed for the study of thermally activated rare events, to the calculation of quantum tunneling rates. This generalization is based on the analogy between quantum mechanics and statistical…
We consider the form of the current-voltage curves generated when tunneling spectroscopy is used to measure the energies of individual electronic energy levels in nanometer-scale systems. We point out that the voltage positions of the…
We present mode-coupling theory (MCT) results for densely packed hard-sphere fluids confined between two parallel walls and compare them quantitatively to computer simulations. The numerical solution of MCT is calculated for the first time…
The tunneling probability for a system modelling macroscopic quantum tunneling is computed. We consider an open quantum system with one degree of freedom consisting of a particle trapped in a cubic potential interacting with an environment…
The development and implementation of increasingly accurate methods for electronic structure calculations mean that, for many atomistic simulation problems, treating light nuclei as classical particles is now one of the most serious…