Related papers: Generalized Method for Charge Transfer Equilibrati…
Accurate modelling of electrostatic interactions and charge transfer is fundamental to computational chemistry, yet most machine learning interatomic potentials (MLIPs) rely on local atomic descriptors that cannot capture long-range…
Kohn-Sham Density Functional Theory (KS-DFT) provides the exact ground state energy and electron density of a molecule, contingent on the as-yet-unknown universal exchange-correlation (XC) functional. Recent research has demonstrated that…
Diffusion models have achieved great success in image generation tasks. However, the lengthy denoising process and complex neural networks hinder their low-latency applications in real-world scenarios. Quantization can effectively reduce…
Quantum Phase Estimation (QPE) is a cornerstone algorithm in quantum computing, with applications ranging from integer factorization to quantum chemistry simulations. However, the resource demands of standard QPE, which require a large…
In this work we propose to simulate many-body thermodynamics of infinite-size quantum lattice models in one, two, and three dimensions, in terms of few-body models of only O(10) sites, which we coin as quantum entanglement simulators…
We present Q-AMOEBA (CF), an enhanced version of the Q-AMOEBA polarizable model that integrates a geometry-dependent charge flux (CF) term while designed for an explicit treatment of nuclear quantum effects (NQE). The inclusion of CF…
We apply the quantum-defect theory for $-1/R^4$ potential to study the resonant charge exchange process. We show that by taking advantage of the partial-wave-insensitive nature of the formulation, resonant charge exchange of the type of…
The Wako-Sait{\^o}-Mu\~noz-Eaton (WSME) model, initially introduced in the theory of protein folding, has also been used in modeling the RNA folding and some epitaxial phenomena. The advantage of this model is that it admits exact solution…
We design a dynamically-weighted state-averaged constrained CASSCF to treat \ul{e}lectrons or \ul{h}oles moving between $n$ molecular fragments (where $n$ can be larger than 2). Within such a so-called eDSCn/hDSCn approach, we consider…
We define the statistical quadrature evolution (QE) method for multicarrier continuous-variable quantum key distribution (CVQKD). A multicarrier CVQKD protocol uses Gaussian subcarrier quantum continuous variables (CVs) for information…
Quantum algorithms have the potential to revolutionize our understanding of open quantum systems in chemistry. In this work, we demonstrate that a repeated interaction model, which could serve as the foundation for a digital quantum…
There is a renewed interest in the derivation of statistical mechanics from the dynamics of closed quantum systems. A central part of this program is to understand how far-from-equilibrium closed quantum system can behave as if relaxing to…
The non-equilibrium dynamics of quantum many-body systems is one of the most fascinating problems in physics. Open questions range from how they relax to equilibrium to how to extract useful work from them. A critical point lies in…
As machine learning inferences increasingly move to edge devices, adapting to diverse computational capabilities, hardware, and memory constraints becomes more critical. Instead of relying on a pre-trained model fixed for all future…
We propose a new model suitable for a nonequilibrium molecular dynamics (MD) simulation of electrical conductors. The model consists of classical electrons and atoms. The atoms compose a lattice vibration system. The electrons are scattered…
Nuclear quantum effects (NQE) tend to generate delocalized molecular dynamics due to the inclusion of the zero point energy and its coupling with the anharmonicities in interatomic interactions. Here, we present evidence that NQE often…
We have investigated the conditions necessary to achieve stronger Cherenkov-like instability of plasma waves leading to emission in the terahertz (THz) regime for semiconductor quantum wells (QWs). The surface response function is…
The theory relevant to the study of matter in equilibrium with the radiation field is thermal quantum electrodynamics (TQED). We present a formulation of the theory, suitable for non relativistic fluids, based on a joint functional integral…
We developed a general theoretical approach and a user-ready computer code that permit to study the dynamics of collisional energy transfer and ro-vibrational energy exchange in complex molecule-molecule collisions. The method is a mixture…
Molecular conduction operating in dielectric solvent environments are often described using kinetic rates based on Marcus theory of electron transfer at a molecule-metal electrode interface. However, the successive nature of charge transfer…