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Quantum rate theory encompasses the electron-transfer rate constant concept of electrochemical reactions as a particular setting, besides demonstrating that the electrodynamics of these reactions obey relativistic quantum mechanical rules.…
In this work, we present the integration of Qiskit Nature's quantum chemistry solvers into the Atomic Simulation Environment (ASE), enabling hybrid quantum-classical workflows for force-driven atomistic simulations. This coupling allows the…
Replica Exchange (RE) simulations have emerged as an important algorithmic tool for the molecular sciences. RE simulations involve the concurrent execution of independent simulations which infrequently interact and exchange information. The…
When solid surfaces are immersed in aqueous solutions, some of their charges can dissociate and leave behind charge patches on the surface. Although the charges are distributed heterogeneously on the surface, most of the theoretical models…
The so-called measurement problem of quantum theory (QT) is still lacking a satisfactory, or at least widely agreed upon, solution. A number of theories, known as interpretations of quantum theory, have been proposed and found differing…
Generalized quantum master equations (GQMEs) are an important tool in modeling chemical and physical processes. For a large number of problems it has been shown that exact and approximate quantum dynamics methods can be made dramatically…
The modelling of quantum heat transfer processes at the nanoscale is crucial for the development of energy harvesting and molecular electronics devices. Herein, we adopt a mixed quantum-classical description of a device, in which the open…
The Equi-Energy Sampler (EES) introduced by Kou et al [2006] is based on a population of chains which are updated by local moves and global moves, also called equi-energy jumps. The state space is partitioned into energy rings, and the…
Many reaction-diffusion models produce travelling wave solutions that can be interpreted as waves of invasion in biological scenarios such as wound healing or tumour growth. These partial differential equation models have since been adapted…
We present a systematic analysis and classification of several models of quantum batteries involving different combinations of two level systems and quantum harmonic oscillators. In particular, we study energy transfer processes from a…
Estimation of physical observables for unknown quantum states is an important problem that underlies a wide range of fields, including quantum information processing, quantum physics, and quantum chemistry. In the context of quantum…
Steepest-entropy-ascent quantum thermodynamics, or SEAQT, is a unified approach of quantum mechanics and thermodynamics that avoids many of the inconsistencies that can arise between the two theories. Given a set of energy levels, i.e.,…
Quantum metrology harnesses quantum entanglement to improve measurement precision beyond standard quantum limit. Although nonlinear interaction is essential for generating entanglement, during signal accumulation, it becomes detrimental and…
Polaron-transformed quantum master equation (PQME) offers a unified framework to describe the dynamics of quantum systems in both limits of weak and strong couplings to environmental degrees of freedom. Thus, PQME serves as an efficient…
When an electron or a hole is added into an orbital of an adsorbed molecule the substrate electrons will rearrange in order to screen the added charge. This results in a reduction of the electron addition/removal energies as compared to the…
We present a detailed derivation and numerical tests of a new mixed quantum-classical scheme to deal with non-adiabatic processes. The method is presented as the zero-th order approximation to the exact coupled dynamics of electrons and…
The prediction of electronic structure for strongly correlated molecules represents a promising application for near-term quantum computers. Significant attention has been paid to ground state wavefunctions, but excited states of molecules…
As all physical adaptive quantum-enhanced metrology schemes operate under noisy conditions with only partially understood noise characteristics, so a practical control policy must be robust even for unknown noise. We aim to devise a test to…
Quantum quench dynamics is considered in a one dimensional unitary matrix model with a single trace potential. This model is integrable and has been studied in the context of non-critical string theory. We find dynamical phase transitions,…
Quantum batteries (QBs), acting as energy storage devices, have potential applications in future quantum science and technology. However, the QBs inevitably losses energy due to their interaction with environment. How to enhance the…