Related papers: Temperature-dependent classical phonons from effic…
While the vibrational thermodynamics of materials with small anharmonicity at low temperatures has been understood well based on the harmonic phonons approximation; at high temperatures, this understanding must accommodate how phonons…
Variational quantum algorithms offer a promising framework for solving eigenvalue problems on near-term quantum hardware, yet their applicability beyond electronic structure calculations remains relatively unexplored. In this work, we…
Phonons, quantized vibrations of the atomic lattice, are fundamental to understanding thermal transport, structural stability, and phase behavior in crystalline solids. Despite advances in computational materials science, most predictions…
Effective harmonic methods allow for calculating temperature dependent phonon frequencies by incorporating the anharmonic contributions into an effective harmonic Hamiltonian. The systematic errors arising from such an approximation are…
Vibrational dynamics governs the fundamental properties of molecular crystals, shaping their thermodynamics, mechanics, spectroscopy, and transport phenomena. However desirable, the first-principles calculation of solid-state vibrations,…
The efficient probing of spectral features is important for characterising and understanding the structure and dynamics of quantum materials. In this work, we establish a framework for probing the excitation spectrum of quantum many-body…
We present a general harmonic theory for the temperature dependence of phonon-renormalized properties of solids. Firstly, we formulate a perturbation theory in phonon-phonon interactions to calculate the phonon renormalization of physical…
We propose a new method for computing the temperature dependence of the heat capacity in complex molecular systems. The proposed scheme is based on the use of the Langevin equation with low frequency color noise. We obtain the temperature…
We investigate the thermodynamics of model systems exhibiting two-scale fractal spectra. In particular, we present both analytical and numerical studies on the temperature dependence of the vibrational and electronic specific heats. For…
Phonon decoherence determines the characteristic timescales over which coherent lattice vibrations decay, making it a crucial process for understanding the non-equilibrium dynamics of crystal lattices after excitation by a pump pulse. Here,…
We present a quantum simulation method that follows the dynamics of out-of-equilibrium many-body systems of electrons and oscillators in real time. Its cost is linear in the number of oscillators and it can probe timescales from attoseconds…
We present a robust reciprocal-space implementation of the temperature-dependent effective potential method. Our implementation can scale easily to large cell and long sampling time. It is interoperable with standard ab-initio molecular…
The anharmonic lattice is a representative example of an interacting bosonic many-body system. The self-consistent harmonic approximation has proven versatile for the study of the equilibrium properties of anharmonic lattices. However, the…
We present an efficient perturbative method to obtain both static and dynamic polarizabilities and hyperpolarizabilities of complex electronic systems. This approach is based on the solution of a frequency dependent Sternheimer equation,…
Cooling methods and particle slowers as well as accelerators are basic tools for fundamental research and applications in different fields and systems. We put forward a generic mechanism to scale the momentum of a particle, regardless of…
The thermodynamic and spectral properties of electrons coupled to quantum phonons are studied within the spinless Holstein model. Using quantum Monte Carlo simulations, we obtain accurate results for the specific heat and the…
We develop a molecular dynamics framework to compute the mode-resolved phonon spectral density from classical correlations of an annihilation-like phonon variable. For harmonic oscillators, classical molecular dynamics exactly reproduces…
Simulating large scale lattice dynamics directly is computationally demanding due to the high complexity involved, yet such simulations are crucial for understanding the mechanical and thermal properties of many physical systems. In this…
As known all physical properties of solids are described well by the system of quantum linear harmonic oscillators. It is shown in the present paper that the system consisting of classical linear harmonic oscillators having temperature…
Predictive modeling of the phonon/thermal transport properties of materials is vital to rational design for a diverse spectrum of engineering applications. Classical Molecular Dynamics (MD) simulations serve as a tool to simulate the time…