Related papers: A Semiclassical Framework for Mixed Quantum Classi…
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…
Mixed quantum-classical dynamics is a set of methods often used to understand systems too complex to treat fully quantum mechanically. Many techniques exist for full quantum mechanical evolution on quantum computers, but mixed…
Understanding the behavior of interacting fermions is of fundamental interest in many fields ranging from condensed matter to high energy physics. Developing numerically efficient and accurate simulation methods is an indispensable part of…
The Mixed Quantum-Classical Initial Value Representation (MQC-IVR) is a recently introduced approximate semiclassical (SC) method for the calculation of real-time quantum correlation functions. MQC-IVR employs a modified Filinov filtration…
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…
We develop a semiclassical framework for studying quantum particles constrained to curved surfaces using the momentous quantum mechanics formalism, which extends classical phase-space to include quantum fluctuation variables (moments). In a…
While rigorous quantum dynamical simulations of many-body systems are extremely difficult (or impossible) due to the exponential scaling with dimensionality, corresponding classical simulations completely ignore quantum effects.…
The semiclassical Double Herman-Kluk Initial Value Representation is an accurate approach to computing quantum real time correlation functions, but its applications are limited by the need to evaluate an oscillatory integral. In previous…
Semi-classical approaches approximate fully quantum descriptions with partially classical ones. Here we use a toy model to highlight the failings of the standard mean-field semi-classical approach, and show how including environmental…
An analysis of the semiclassical regime of the quantum-classical transition is given for open, bounded, one dimensional chaotic dynamical systems. Environmental fluctuations -- characteristic of all realistic dynamical systems -- suppress…
We demonstrate the feasibility of quantum computing for large-scale, realistic chemical systems through the development of a new interface using a quantum circuit simulator and CP2K, a highly efficient first-principles calculation software.…
The advent of hybrid computing platforms consisting of quantum processing units integrated with conventional high-performance computing brings new opportunities for algorithm design. By strategically offloading select portions of the…
Quantum computers have the potential to simulate chemical systems beyond the capability of classical computers. Recent developments in hybrid quantum-classical approaches enable the determinations of the ground or low energy states of…
A lot of progress has been made in recent times for simulating accurately the ground state energy of small molecules and their potential energy surface, using quantum-classical hybrid computing architecture. While these single point energy…
A controlled hybridization between full quantum dynamics and semiclassical approaches (mean-field and truncated Wigner) is implemented for interacting many-boson systems. It is then demonstrated how simulating the resulting hybrid evolution…
Generic open quantum systems are notoriously difficult to simulate unless one looks at specific regimes. In contrast, classical dissipative systems can often be effectively described by stochastic processes, which are generally less…
Constrained Hamiltonian description of the classical limit is utilized in order to derive consistent dynamical equations for hybrid quantum-classical systems. Starting with a compound quantum system in the Hamiltonian formulation conditions…
This study employed an artificial intelligence-enhanced molecular simulation framework to enable efficient Path Integral Molecular Dynamics (PIMD) simulations. Owing to its modular architecture and high-throughput capabilities, the…
The computational cost of exact methods for quantum simulation using classical computers grows exponentially with system size. As a consequence, these techniques can only be applied to small systems. By contrast, we demonstrate that quantum…
Recent advances in quantum technologies and related experiments have created a need for highly accurate, versatile, and computationally efficient simulation techniques for the dynamics of open quantum systems. Long-lived correlation effects…