Related papers: Large-scale Atomistic Simulation of Quantum Effect…
Modeling open quantum systems -- quantum systems coupled to a bath -- is of value in condensed matter theory, cavity quantum electrodynamics, nanosciences and biophysics. The real-time simulation of open quantum systems was advanced…
We demonstrate the accuracy and efficiency of a recently introduced approach to account for nuclear quantum effects (NQE) in molecular simulations: the adaptive Quantum Thermal Bath (adQTB). In this method, zero point energy is introduced…
An effective Hamiltonian for the ferroelectric transition in $PbTiO_3$ is constructed from first-principles density-functional-theory total-energy and linear-response calculations through the use of a localized, symmetrized basis set of…
Quantum simulation is a highly ambitious program in cold atom research currently being pursued in laboratories worldwide. The goal is to use cold atoms in optical lattice to simulate models for unsolved strongly correlated systems, so as to…
We present a scheme to construct model potentials, with parameters computed from first principles, for large-scale lattice-dynamical simulations of materials. Our method mimics the traditional solid-state approach to the investigation of…
We present a new recipe for relativistic quantum simulation using the first quantisation approach, under periodic (PBC) and Dirichlet (DBC) boundary conditions. The wavefunction is discretised across a finite grid represented by system…
Owing to their small mass, hydrogen atoms exhibit strong quantum behavior even at room temperature. Including these effects in first principles calculations is challenging, because of the huge computational effort required by conventional…
Can high energy physics be simulated by low-energy, non-relativistic, many-body systems, such as ultracold atoms? Such ultracold atomic systems lack the type of symmetries and dynamical properties of high energy physics models: in…
Classical molecular dynamics (MD) has been shown to be effective in simulating heat conduction in certain molecular junctions since it inherently takes into account some essential methodological components which are lacking with quantum…
Gauge theory is the framework of the Standard Model of particle physics and is also important in condensed matter physics. As its major non-perturbative approach, lattice gauge theory is traditionally implemented using Monte Carlo…
Quantum machine learning with parametrised quantum circuits has attracted significant attention over the past years as an early application for the era of noisy quantum processors. However, the possibility of achieving concrete advantages…
Lattice field theory, along with its algorithmic and hardware ecosystems, has been at the forefront of computational particle and nuclear physics. It continues to deliver impressive results on the hadronic spectrum, structure, decays, and…
Modeling many-body quantum systems with strong interactions is one of the core challenges of modern physics. A range of methods has been developed to approach this task, each with its own idiosyncrasies, approximations, and realm of…
Lattice gauge theories (LGTs) form an intriguing class of theories highly relevant to both high-energy particle physics and low-energy condensed matter physics with the rapid development of engineered quantum devices providing new tools to…
Accurate simulation of dynamical processes in molecules and reactions is among the most challenging problems in quantum chemistry. Quantum computers promise efficient chemical simulation, but the existing quantum algorithms require many…
The increasing need to simulate the dynamics of photoexcited molecular and nanosystems in the sub-picosecond regime demands new efficient tools able to describe the quantum nature of matter at a low computational cost. By combining the…
Path-integral molecular dynamics (PIMD) simulations have been carried out to study the influence of quantum dynamics of carbon atoms on the properties of a single graphene layer. Finite-temperature properties were analyzed in the range from…
Atomistic simulations based on the first-principles of quantum mechanics are reaching unprecedented length scales. This progress is due to the growth in computational power allied with the development of new methodologies that allow the…
A key objective in nuclear and high-energy physics is to describe nonequilibrium dynamics of matter, e.g., in the early universe and in particle colliders, starting from the Standard Model. Classical-computing methods, via the framework of…
Quantum computing has shown great potential in various quantum chemical applications such as drug discovery, material design, and catalyst optimization. Although significant progress has been made in quantum simulation of simple molecules,…