相关论文: Quantum Self-Consistent Ab-Initio Lattice Dynamics

Quantum nuclear effects and anharmonicity impact a wide range of functional materials and their properties. One of the most powerful techniques to model these effects is the Stochastic Self-Consistent Harmonic Approximation (SSCHA).…

Cold atoms, driven by a laser and simultaneously coupled to the quantum field of an optical resonator, can self-organize in periodic structures. These structures are supported by the optical lattice, which emerges from the laser light they…

We study finite two dimensional spin lattices with definite geometry (spin billiards) demonstrating the display of collective integrable or chaotic dynamics depending on their shape. We show that such systems can be quantum simulated by…

The QMol-grid package provides a suite of routines for performing quantum-mechanical simulations in atomic and molecular systems, currently implemented in one spatial dimension. It supports ground- and excited-state calculations for the…

Sublattice melting is the loss of order of one lattice component in binary or ternary ionic crystals upon increase in temperature. A related transition has been predicted in colloidal crystals. To understand the nature of this transition,…

We present Molecular Dynamics (MD), Quasi Harmonic Lattice Dynamics (QHLD) and Energy Minimization (EM) calculations for the crystal structure of Ne, Ar, Kr and Xe as a function of pressure and temperature. New Lennard-Jones (LJ) parameters…

In this work, we present a software package in Python for high-throughput first-principles calculations of thermodynamic properties at finite temperatures, which we refer to as DFTTK (Density Functional Theory Tool Kit). DFTTK is based on…

A non-adiabatic nuclear wavepacket dynamics simulation of the H$_2$O$^+$ de-excitation process is performed based on electronic structure calculations using the variational quantum eigensolver. The adiabatic potential energy surfaces and…

This is the user manual for CosmoLattice, a modern package for lattice simulations of the dynamics of interacting scalar and gauge fields in an expanding universe. CosmoLattice incorporates a series of features that makes it very versatile…

Using positional data from video-microscopy and applying the equipartition theorem for harmonic Hamiltonians, we determine the wave-vector-dependent normal mode spring constants of a two-dimensional colloidal model crystal and compare the…

The theory of quantum chromodynamics (QCD) encodes the strong interactions that bind quarks and gluons into nucleons and that bind nucleons into nuclei. Predictive control of QCD would allow nuclear structure and reactions as well as…

Recent developments in materials informatics and artificial intelligence has led to the emergence of foundational energy models for material chemistry, as represented by the suite of MACE-based foundation models, bringing a significant…

We report self-consistent ab-initio electronic, structural, elastic, and optical properties of cubic SrTiO$_{3}$ perovskite. Our non-relativistic calculations employed a generalized gradient approximation (GGA) potential and the linear…

We present qlbm, a Python software package designed to facilitate the development, simulation, and analysis of Quantum Lattice Boltzmann Methods (QBMs). qlbm is a modular framework that introduces a quantum component abstraction hierarchy…

Lattice studies of spontaneous supersymmetry breaking suffer from a sign problem that in principle can be evaded through novel methods enabled by quantum computing. Focusing on lower-dimensional lattice systems with more modest resource…

Metal halide perovskites have emerged as an exciting class of materials for applications in solar energy harvesting, optical devices, catalysis, and other photophysical applications. Many of the exciting properties of halide perovskites are…

Dynamical chiral-symmetry breaking in QCD is studied with the Schwinger-Dyson (SD) formalism based on lattice QCD data, i.e., LQCD-based SD formalism. We extract the SD kernel function $K(p^2)$ in an Ansatz-independent manner from the…

For the pressure (or free energy) of QCD, four-dimensional (4d) lattice data is available at zero baryon density up to a few times the critical temperature $T_c$. Perturbation theory, on the other hand, has serious convergence problems even…

Classical and path integral molecular dynamics (PIMD) simulations are used to study alpha-quartz and beta-quartz in a large range of temperatures at zero external stress. PIMD account for quantum fluctuations of atomic vibrations, which can…

We have developed a software package CALYPSO (Crystal structure AnaLYsis by Particle Swarm Optimization) to predict the energetically stable/metastable crystal structures of materials at given chemical compositions and external conditions…