Related papers: Time correlation functions for quantum systems: va…
Recent investigations show that the statistical mechanics of a finite number of particles in ideal harmonic systems predicts different results for the same physical properties, depending on the ensemble under consideration. Path integral…
Path integral molecular dynamics (PIMD) has been successfully applied to perform simulations of large bosonic systems in a recent work (Hirshberg et al., PNAS, 116, 21445 (2019)). In this work we extend PIMD techniques to study Green's…
A general and rigorous methodology to compute the quantum equilibrium isotope effect is described. Unlike standard approaches, ours does not assume separability of rotational and vibrational motions and does not make the harmonic…
This work explores the behaviour of a noncommutative harmonic oscillator in a time-dependent background, as previously investigated in [1]. Specifically, we examine the system when expressed in terms of commutative variables, utilizing a…
A geometric approach to general quantum statistical systems (including the harmonic oscillator) is presented. It is applied to Casimir energy and the dissipative system with friction. We regard the (N+1)-dimensional Euclidean {\it…
Recent achievements in experiments with cold fermionic atoms indicate the potential for developing novel superconducting devices which may be operated in a wide range of regimes, at a level of precision previously not available. Unlike…
A real-time path integral Monte Carlo approach is developed to study the dynamics in a many-body quantum system until reaching a nonequilibrium stationary state. The approach is based on augmenting an exact reduced equation for the…
Two first-principles simulation techniques, path integral Monte Carlo (PIMC) and density functional molecular dynamics (DFT-MD), are applied to study hot, dense helium in the density-temperature range of 0.387 - 5.35 g/cc and 500 K -…
The uniform electron gas (UEG) at finite temperature is of high current interest due to its key relevance for many applications including dense plasmas and laser excited solids. In particular, density functional theory heavily relies on…
This paper introduces a Bayesian inference framework for two-dimensional steady-state heat conduction, focusing on the estimation of unknown distributed heat sources in a thermally-conducting medium with uniform conductivity. The goal is to…
We study inelastic vibration-assisted charge transfer effects in two-site molecular junctions, focusing on signatures of vibrational anharmonicity on the electrical characteristics and the thermoelectric response of the junction. We…
In this letter, we introduce a novel method for investigating dissipation (gain) and thermalization in an open quantum system. In this method, the quantum system is coupled linearly with a copy of itself or with another system described by…
Time-resolved photoemission spectroscopy provides a unique and direct way to explore the real-time nonequilibrium dynamics of electrons and holes. The formal theory of the spectral function evolution requires inclusion of electronic…
We study charge and energy transfer in two-site molecular electronic junctions in which electron transport is assisted by a vibrational mode. To understand the role of mode harmonicity/anharmonicity on transport behavior, we consider two…
The determination of the computational complexity of the boson sampling problem with single boson sources has opened a novel research direction in the quantum computing field. Some research effort has also been devoted towards the use of…
We use the theory of quantum estimation in two different qubit-boson coupling models to demonstrate that the temperature of a quantum harmonic oscillator can be estimated with high precision by quantum-limited measurements on the qubit. The…
Using conceptually and procedurally consistent density functional theory (DFT) calculations with an advanced meta-GGA exchange-correlation functional in ab initio molecular dynamics simulations, we determine the insulator-metal transition…
We develop an all-electron path integral Monte Carlo (PIMC) method with free-particle nodes for warm dense matter and apply it to water and carbon plasmas. We thereby extend PIMC studies beyond hydrogen and helium to elements with core…
The study of open quantum systems often relies on approximate master equations derived under the assumptions of weak coupling to the environment. However when the system is made of several interacting subsystems such a derivation is in many…
With the path integral approach, the thermal average in a multi-electronic-state quantum systems can be approximated by the ring polymer representation on an extended configuration space, where the additional degrees of freedom are…