Related papers: Large-scale Atomistic Simulation of Quantum Effect…
The accurate incorporation of nuclear quantum effects in large-scale molecular dynamics (MD) simulations remains a significant challenge. Recently, we combined constrained nuclear-electronic orbital (CNEO) theory with classical MD and…
Quantum simulation holds the promise of improving the atomic simulations used at EDF to anticipate the ageing of materials of interest. One simulator in particular seems well suited to modeling interacting electrons: the Rydberg atoms…
We propose a framework for simulating the real-time dynamics of quantum field theories (QFTs) using continuous-variable quantum computing (CVQC). Focusing on ($1+1$)-dimensional $\varphi^4$ scalar field theory, the approach employs the…
We present here the first-principles dynamical CPA (coherent potential approximation) combined with the tight-binding LMTO LDA+U method towards quantitative calculations of the electronic structure and magnetism at finite temperatures in…
The quantum many-body problem in condensed phases is often simplified using a quasiparticle description, such as effective mass theory for electron motion in a periodic solid. These approaches are often the basis for understanding many…
QCD at finite temperature and density is becoming increasingly important for various experimental programmes, ranging from heavy ion physics to astro-particle physics. The non-perturbative nature of non-abelian quantum field theories at…
Solid-state molecular qubits with open-shell ground states have great potential for addressability, scalability, and tunability, but understanding the fundamental limits of quantum coherence in these systems is challenging due to the…
We present a comprehensive end-to-end framework for simulating the real-time dynamics of chemical systems on a fault-tolerant quantum computer, incorporating both electronic and nuclear quantum degrees of freedom. An all-particle simulation…
Atomistic spin dynamics (ASD) is a standard tool to model the magnetization dynamics of a variety of materials. The fundamental dynamical model underlying ASD is entirely classical. In this paper, we present two approaches to effectively…
A quantum unitary evolution alternated with measurements is simulated by a bubble filled with fictitious particles called amplitude quanta that move chaotically and can be transformed by the simple rules that look like chemical reactions. A…
Quantum criticality is a fundamental organizing principle for studying strongly correlated systems. Nevertheless, understanding quantum critical dynamics at nonzero temperatures is a major challenge of condensed matter physics due to the…
The problem of simulating the thermal behavior of quantum systems remains a central open challenge in quantum computing. Unlike well-established quantum algorithms for unitary dynamics, \emph{provably efficient} algorithms for preparing…
We introduce a quantum information theory-inspired method to improve the characterization of many-body Hamiltonians on near-term quantum devices. We design a new class of similarity transformations that, when applied as a preprocessing…
Path integral molecular dynamics simulations, combined with an ab initio evaluation of interactions using electronic structure theory, incorporate the quantum mechanical nature of both the electrons and nuclei, which are essential to…
We investigate whether making the friction spatially dependent on the reaction coordinate introduces quantum effects into the thermal reaction rates for dissipative reactions. Quantum rates are calculated using the numerically exact…
The fundamental question of how to best simulate quantum systems using conventional computational resources lies at the forefront of condensed matter and quantum computation. It impacts both our understanding of quantum materials and our…
We present a detailed description of semi-quantum molecular dynamics simulation of stochastic dynamics of a system of interacting particles. Within this approach, the dynamics of the system is described with the use of classical Newtonian…
The quantum loop and dimer models are archetypal correlated systems with local constraints. With natural foundations in statistical mechanics, they are of direct relevance to various important physical concepts and systems, such as…
We present a holographic quantum simulation algorithm to variationally prepare thermal states of $d$-dimensional interacting quantum many-body systems, using only enough hardware qubits to represent a ($d$-1)-dimensional cross-section. This…
It is widely anticipated that a large-scale quantum computer will offer an evermore accurate simulation of nature, opening the floodgates for exciting scientific breakthroughs and technological innovations. Here, we show a complete,…