Related papers: Rigorous Quantum Thermodynamics from Entropic Path…
We develop and test a computational framework to study heat exchange in interacting, nonequilibrium open quantum systems. Our iterative full counting statistics path integral (iFCSPI) approach extends a previously well-established influence…
Computer simulations can provide mechanistic insight into ionic liquids (ILs) and predict the properties of experimentally unrealized ion combinations. However, ILs suffer from a particularly large disparity in the time scales of atomistic…
We introduce a general framework for constructing coarse-grained potential models without ad hoc approximations such as limiting the potential to two- and/or three-body contributions. The scheme, called Deep Coarse-Grained Potential…
Quantum computing has shown great potential in various quantum chemical applications such as drug discovery, material design, and catalyst optimization. Although significant progress has been made in quantum simulation of simple molecules,…
In both classical and quantum thermodynamics, physical quantities are typically assigned objective values defined independently of our observations. We then refer to the 'work performed by a gas', or the 'entropy of the gas', regardless of…
Universality of classical thermodynamics rests on the central limit theorem, due to which, measurements of thermal fluctuations are unable to reveal detailed information regarding the microscopic structure of a macroscopic body. When small…
Quantum transport simulations are essential for understanding and designing nanoelectronic devices, yet the long-standing trade-off between accuracy and computational efficiency has limited their practical applications. We present…
Quantum chemistry applications on quantum computers currently rely heavily on the variational quantum eigensolver (VQE) algorithm. This hybrid quantum-classical algorithm aims at finding ground state solutions of molecular systems based on…
Many recent advancements in quantum computing leverage strong drives on nonlinear systems for state preparation, signal amplification, or gate operation. However, the interplay within such strongly driven system introduces multi-scale…
Quantifying multipartite entanglement in quantum many-body systems and hybrid quantum computing architectures is a fundamental yet challenging task. In recent years, thermodynamic quantities such as the maximum extractable work from an…
Atomistic or ab-initio molecular dynamics simulations are widely used to predict thermodynamics and kinetics and relate them to molecular structure. A common approach to go beyond the time- and length-scales accessible with such…
Current and near term quantum computers (i.e. NISQ devices) are limited in their computational power in part due to qubit decoherence. Here we seek to take advantage of qubit decoherence as a resource in simulating the behavior of real…
The coarse-graining approach to deriving the quantum Markovian master equation is revisited, with close attention given to the underlying approximations. It is further argued that the time interval over which the coarse-graining is…
In this thesis, we explore various aspects of equilibrium and nonequilibrium thermodynamics for ultracold atomic gases, with a focus on the experimentally realisable one-dimensional (1D) Bose gas. This is a paradigmatic example of an…
Quantum simulation represents the most promising quantum application to demonstrate quantum advantage on near-term noisy intermediate-scale quantum (NISQ) computers, yet available quantum simulation algorithms are prone to errors and thus…
In computational materials science, coarse-graining approaches often lack a priori uncertainty quantification (UQ) tools that estimate the accuracy of a reduced-order model before it is calibrated or deployed. This is especially the case in…
A cardinal obstacle to performing quantum-mechanical simulations of strongly-correlated matter is that, with the theoretical tools presently available, sufficiently-accurate computations are often too expensive to be ever feasible. Here we…
The precise modeling of subatomic particle interactions and propagation through matter is paramount for the advancement of nuclear and particle physics searches and precision measurements. The most computationally expensive step in the…
Thermal properties of nanomaterials are crucial to not only improving our fundamental understanding of condensed matter systems, but also to developing novel materials for applications spanning research and industry. Since quantum effects…
The quantum many-body problem in condensed phases is often simplified using a quasiparticle description, such as effective mass theory for electron motion in a periodic solid. These approaches are often the basis for understanding many…