Related papers: Quantum Self-Consistent Ab-Initio Lattice Dynamics
The number state method is used to study soliton bands for three anharmonic quantum lattices: i) The discrete nonlinear Schr\"{o}dinger equation, ii) The Ablowitz-Ladik system, and iii) A fermionic polaron model. Each of these systems is…
In this report, computational techniques are employed to extract the energy eigenvalues of the pion from two-point correlation function data that has been simulated using the lattice formulation of Quantum Chromodynamics (QCD) across…
Microscopic thermal machines promise to play an important role in future quantum technologies. Making such devices widely applicable will require effective strategies to channel their output into easily accessible storage systems like…
The athermal quasistatic (AQS) method is a powerful technique to study the mechanical behavior of disordered systems. However, its applicability is limited to temperatures near zero, where thermal activation is unlikely. In this work, we…
Oscillating integrals often arise in the theoretical description of phenomena in chemical physics, in particular in atomic and molecular collisions, and in spectroscopy. A computer code for the numerical evaluation of the oscillatory…
QMCPACK is an open source quantum Monte Carlo package for ab-initio electronic structure calculations. It supports calculations of metallic and insulating solids, molecules, atoms, and some model Hamiltonians. Implemented real space quantum…
The quantum chromodynamics (QCD) phase diagram, which reveals the state of strongly interacting matter at different temperatures and densities, is key to answering open questions in physics, ranging from the behavior of particles in neutron…
We present an algorithm to compute correlation functions for systems with the quantum numbers of many identical mesons from lattice quantum chromodynamics (QCD). The algorithm is numerically stable and allows for the computation of $n$-pion…
Lattice quantum chromodynamics (QCD) will soon become the primary theoretical tool in rigorous studies of single- and multi-hadron sectors of QCD. It is truly ab initio meaning that its only parameters are those of standard model. The…
The phonon dispersion relations of crystal lattices can often be well-described with the harmonic approximation. However, when the potential energy landscape exhibits more anharmonicity, for instance, in case of a weakly bonded crystal or…
An effective Hamiltonian for the ferroelectric transition in PbTiO3 is constructed from first-principles density-functional-theory total-energy and linear-response calculations through the use of a localized, symmetrized basis set of…
We discuss the experimental engineering of model systems for the description of QED in one spatial dimension via a mixture of bosonic $^{23}$Na and fermionic $^6$Li atoms. The local gauge symmetry is realized in an optical superlattice,…
Abelian and non-Abelian gauge theories are of central importance in many areas of physics. In condensed matter physics, Abelian U(1) lattice gauge theories arise in the description of certain quantum spin liquids. In quantum information…
We determine the nature of the QCD transition using lattice calculations for physical quark masses. Susceptibilities are extrapolated to vanishing lattice spacing for three physical volumes, the smallest and largest of which differ by a…
We develop a first-principles approach for the treatment of vibronic interactions in solids that overcomes the main limitations of state-of-the-art electron-phonon coupling formalisms. In particular, anharmonic effects in the nuclear…
We propose an orbifold lattice formulation of QCD suitable for quantum simulations. We show explicitly how to encode gauge degrees of freedom into qubits using noncompact variables, and how to write down a simple truncated Hamiltonian in…
Quasicrystals are unique materials characterized by long-range order without periodicity. They are observed in systems such as metallic alloys, soft matter, and particle simulations. Unlike periodic crystals, which are invariant under…
The Self-Consistent Harmonic Approximation (SCHA) describes atoms in solids, including quantum fluctuations and anharmonic effects, in a non-perturbative way. It computes ionic free energy variationally, constraining the atomic…
We study the structural effects produced by the quantization of vibrational degrees of freedom in periodic crystals at zero temperature. To this end we introduce a methodology based on mapping a suitable subspace of the vibrational manifold…
Lead-free halide double perovskites provide a promising solution for the long-standing issues of lead-containing halide perovskites, i.e., the toxicity of Pb and the low stability under ambient conditions and high-intensity illumination.…