Related papers: Grand Canonical Adaptive Resolution Simulation for…
Estimating properties of a quantum state is an indispensable task in various applications of quantum information processing. To predict properties in the post-processing stage, it is inherent to first perceive the quantum state with a…
We develop a consistent quantum description of surface plasmons interacting with quantum emitters and external electromagnetic field. Within the framework of macroscopic electrodynamics in dispersive and absorptive medium, we derive, in the…
A method for integrating the chemical equations associated with nuclear combustion at high temperature is presented and extensively checked. Following the idea of E. M\"uller, the feedback between nuclear rates and temperature was taken…
The difficulty of simulating quantum systems, well-known to quantum chemists, prompted the idea of quantum computation. One can avoid the steep scaling associated with the exact simulation of increasingly large quantum systems on…
Classical systems placed in contact with a thermal bath will inevitably equilibrate to a thermal state at the bath temperature. The same is not generally true for open quantum systems, which place additional conditions on the structure of…
Classical density functional theory for finite temperatures is usually formulated in the grand-canonical ensemble where arbitrary variations of the local density are possible. However, in many cases the systems of interest are closed with…
Chemically accurate and comprehensive studies of the virtual space of all possible molecules are severely limited by the computational cost of quantum chemistry. We introduce a composite strategy that adds machine learning corrections to…
We describe a Monte Carlo scheme for simulating polydisperse fluids within the grand canonical ensemble. Given some polydisperse attribute $\sigma$, the state of the system is described by a density distribution $\rho(\sigma)$ whose form is…
Quantum sensing exploits quantum phenomena to enhance the detection and estimation of classical parameters of physical systems and biological entities, particularly so as to overcome the inefficiencies of its classical counterparts. A…
A consistent description of interactions between classical and quantum systems is relevant to quantum measurement theory, and to calculations in quantum chemistry and quantum gravity. A solution is offered here to this longstanding problem,…
Quantum collision models are receiving increasing attention as they describe many nontrivial phenomena in dynamics of open quantum systems. In a general scenario of both fundamental and practical interest, a quantum system repeatedly…
We present a semiclassical treatment of one-dimensional many-body quantum systems in equilibrium, where quantum corrections to the classical field approximation are systematically included by a renormalization of the classical field…
We employ the Grand Canonical Adaptive Resolution Molecular Dynamics Technique (GC-AdResS) to test the spatial locality of the 1-ethyl 3-methyl imidazolium chloride liquid. In GC-AdResS atomistic details are kept only in an open sub-region…
Simulating electrochemical interfaces using density functional theory (DFT) requires incorporating the effects of electrochemical potential. The electrochemical potential acts as a new degree of freedom that can effectively tune DFT results…
We model the dynamics of a closed quantum system brought out of mechanical equilibrium, undergoing a non-driven, spontaneous, thermodynamic transformation. In particular, we consider a quantum particle in a box with a moving and insulating…
An accurate description of strong correlation is quintessential for the exploration of emerging chemical phenomena. While near-term variational quantum algorithms provide a theoretically scalable framework for quantum chemical problems, the…
Corrosion presents a major challenge to the longevity and reliability of products across various industries, particularly in the aerospace sector. Corrosion arises from chemical processes occurring on an atomistic scale, which lead to…
A parameterization strategy for molecular models on the basis of force fields is proposed, which allows a rapid development of models for small molecules by using results from quantum mechanical (QM) ab initio calculations and thermodynamic…
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…
Recent technological advances may lead to the development of small scale quantum computers capable of solving problems that cannot be tackled with classical computers. A limited number of algorithms has been proposed and their relevance to…