相关论文: Quantum Self-Consistent Ab-Initio Lattice Dynamics
Understanding and predicting lattice dynamics in strongly anharmonic crystals is one of the long-standing challenges in condensed matter physics. Here we propose a first-principles method that gives accurate quasiparticle (QP) peaks of the…
Lattice dynamical methods used to predict phase transformations in crystals typically deal with harmonic phonon spectra and are therefore not applicable in important situations where one of the competing crystal structures is unstable in…
Quantum link models provide an alternative non-perturbative formulation of Abelian and non-Abelian lattice gauge theories. They are ideally suited for quantum simulation, for example, using ultracold atoms in an optical lattice. This holds…
Molecular crystals often exist in multiple competing polymorphs, showing significantly different physico-chemical properties. Computational crystal structure prediction is key to interpret and guide the search for the most stable or useful…
An ab initio calculation of nuclear physics from Quantum Chromodynamics (QCD), the fundamental SU(3) gauge theory of the strong interaction, remains an outstanding challenge. Here, we discuss the emergence of key elements of nuclear physics…
The perovskite crystal BaTiO3 is modeled using a first-principles based effective Hamiltonian and molecular dynamics simulations are performed to estimate the pyroelectric response. The electrocaloric temperature change, \DeltaT, is…
Lattice dynamical methods used to predict phase-transformations in crystals typically evaluate the harmonic phonon spectra and therefore do not work in frequent and important situations where the crystal structure is unstable in the…
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…
The numerical technique of Lattice QCD holds the promise of connecting the nuclear forces, nuclei, the spectrum and structure of hadrons, and the properties of matter under extreme conditions with the underlying theory of the strong…
We present the scheme that allows for efficient calculations of forces in the framework of pseudopotential self-interaction corrected (pSIC) formulation of the density functional theory. The scheme works with norm conserving and also with…
The rapid advancements in ultrafast laser technology have paved the way for pumping and probing the out-of-equilibrium dynamics of nuclei in crystals. However, interpreting these experiments is extremely challenging due to the complex…
Lithium is a typical quantum solid, characterized by cubic structures at ambient pressure. As the pressure increases, it forms more complex structures and undergoes a metal-to-semiconductor transformation, complicating theoretical and…
This paper introduces QCDLAB, a design and research tool for lattice QCD algorithms. The tool, a collection of MATLAB functions, is based on a ``small-code'' and a ``minutes-run-time'' algorithmic design philosophy. The present version uses…
Particle physics underpins our understanding of the world at a fundamental level by describing the interplay of matter and forces through gauge theories. Yet, despite their unmatched success, the intrinsic quantum mechanical nature of gauge…
We study a three dimensional Z(3)-symmetric effective theory of high temperature QCD. The exact lattice-continuum relations, needed in order to perform lattice simulations with physical parameters, are computed to order O(a^0) in lattice…
There are a number of different phenomena in the early universe that have to be studied numerically with lattice simulations. This paper presents a graphics processing unit (GPU) accelerated Python program called PyCOOL that solves the…
QC Lab is an open-source Python package for QC dynamics simulations aimed to promote the development of QC algorithms, and their application to a wide variety of relevant model problems. It follows a modular design that facilitates…
The Wu-Wentzcovitch semi-analytical method (SAM) is a concise and predictive formalism to calculate the high-pressure and high-temperature (high-PT) thermoelastic tensor (Cij) of crystalline materials. This method has been successfully…
The lattice dynamics of coesite has been studied by a combination of diffuse x-ray scattering, inelastic x-ray scattering and an ab initio lattice dynamics calculation. The combined technique gives access to the full lattice dynamics in…
An algorithm to simulate the dynamics of a quantum state over a three-site lattice interacting with classical harmonic oscillators has been devised. The oscillators are linearly coupled to the quantum state and are acted upon by a…