相关论文: Towards Quantum Simulation of Chemical Dynamics wi…
Machine learning has enabled the prediction of quantum chemical properties with high accuracy and efficiency, allowing to bypass computationally costly ab initio calculations. Instead of training on a fixed set of properties, more recent…
Accurate simulations of molecules require high-level electronic-structure theory in combination with rigorous methods for approximating the quantum dynamics. Machine-learning approaches can significantly reduce the computational expense of…
Accurate quantum chemical calculations are critical for understanding molecular properties, yet their computational cost remains a major challenge. Full Configuration Interaction (FCI) provides exact solutions but is prohibitively expensive…
Simulating large-scale coupled-oscillator systems presents substantial computational challenges for classical algorithms, particularly when pursuing first-principles analyses in the thermodynamic limit. Motivated by the quantum algorithm…
Simulating charge and energy transfer in extended molecular networks requires an effective model to include the environment because it significantly affects the quantum dynamics. A prototypical effect known as Environment-Assisted Quantum…
In the span of four decades, quantum computation has evolved from an intellectual curiosity to a potentially realizable technology. Today, small-scale demonstrations have become possible for quantum algorithmic primitives on hundreds of…
Including quantum mechanical effects on the dynamics of nuclei in the condensed phase is challenging, because the complexity of exact methods grows exponentially with the number of quantum degrees of freedom. Efforts to circumvent these…
The rapid scaling of superconducting quantum computers has highlighted the impact of device-level variability on overall circuit fidelity. In particular, fabrication-induced fluctuations in device parameters such as capacitance and…
The elastic collision between two H-like atoms utilizing an ab-initio static-exchange model (SEM) in the center of mass (CM) frame considering the system as a four-body Coulomb problem where all the Coulomb interaction terms in the direct…
Since a pure quantum system is incapable of faithfully simulating the solutions of the Schroedinger equation that actually pertains to itself, it is proposed that quantum computing technology (as opposed to cryptographic technology) not be…
We study the quantum simulation of mixed quantum-semiclassical (MQS) systems, of fundamental interest in many areas of physics, such as molecular scattering and gravitational backreaction. A basic question for these systems is whether…
In this paper we develop a direct simulation Monte Carlo (DSMC) method for simulating highly nonequilibrium dynamics of nearly degenerate ultra-cold gases. We show that our method can simulate the high-energy collision of two thermal clouds…
An advanced cooling scheme, incorporating entropy engineering, is vital for isolated artificial quantum systems designed to emulate the low-temperature physics of strongly correlated electron systems (SCESs). This study theoretically…
We present a quantum-classical hybrid algorithm that simulates electronic structures of periodic systems such as ground states and quasiparticle band structures. By extending the unitary coupled cluster (UCC) theory to describe crystals in…
Computational modelling offers a cost-effective and time-efficient alternative to experimental studies in biomedical engineering. In cardiac electro-mechanics, finite element method (FEM)-based simulations provide valuable insights into…
Quantum simulation is a prominent application of quantum computers. While there is extensive previous work on simulating finite-dimensional systems, less is known about quantum algorithms for real-space dynamics. We conduct a systematic…
A proposal for a magnetic quantum processor that consists of individual molecular spins coupled to superconducting coplanar resonators and transmission lines is carefully examined. We derive a simple magnetic quantum electrodynamics…
Quantum harmonic oscillators, or qumodes, provide a promising and versatile framework for quantum computing. Unlike qubits, which are limited to two discrete levels, qumodes have an infinite-dimensional Hilbert space, making them…
Hybrid quantum mechanical-molecular mechanical (QM/MM) simulations are widely used in enzyme simulation. Over ten convergence studies of QM/MM methods have revealed over the past several years that key energetic and structural properties…
The emergence of machine learning methods in quantum chemistry provides new methods to revisit an old problem: Can the predictive accuracy of electronic structure calculations be decoupled from their numerical bottlenecks? Previous attempts…