Related papers: Anharmonic phonons via quantum thermal bath simula…
Nuclear quantum effects (NQEs) are often central to a predictive understanding of chemical reactions and rates. While their incorporation in gas-phase reactions is well established, studies involving condensed matter often neglect or…
The effect of quantum lattice fluctuations on the optical-absorption spectra in the ground state of halogen-bridged mixed-valence transition-metal linear-chain complexes is studied by using a one-dimensional extended Peierls-Hubbard model.…
The phonon spectrum of the high-pressure simple cubic phase of calcium, in the harmonic approx- imation, shows imaginary branches that make it mechanically unstable. In this letter, the phonon spectrum is recalculated using…
Fluctuations of the atomic positions are at the core of a large class of unusual material properties ranging from quantum para-electricity to high temperature superconductivity. Their measurement in solids is the subject of an intense…
Supercooled water is expected to exhibit a liquid--liquid phase transition between low- and high-density liquid states, possibly terminating in a liquid--liquid critical point in the experimentally difficult no man's land. Because the…
The nuclear quantum effects of hydrogen play a significant role in determining the phase stability of water ice. Hydrogen-bond symmetrization occurs as hydrogen atoms tunnel in a double-well potential, ultimately occupying the midpoint…
Progress in the development of coupled atomistic-continuum methods for simulations of critical dynamic material behavior has been hampered by a spurious wave reflection problem at the atomistic-continuum interface. This problem is mainly…
First-principles molecular dynamics (FPMD) simulations were applied for the paraelectric-ferroelectric phase transition in the perovskite-type cadmium titanate, CdTiO3. Since the phase transition is reported to occur at the low temperature…
At room temperature, the quantum contribution to the kinetic energy of a water molecule exceeds the classical contribution by an order of magnitude. The quantum kinetic energy (QKE) of a water molecule is modulated by its local chemical…
Based on doubly detuned Raman transitions between (meta) stable atomic or molecular states and recently developed atom counting techniques, a detection scheme for sound waves in dilute Bose-Einstein condensates is proposed whose accuracy…
We present a detailed study of a phonon-assisted incoherent excitation mechanism of single quantum dots. A spectrally-detuned laser couples to a quantum dot transition by mediation of acoustic phonons, whereby excitation efficiencies up to…
The dynamics and thermal equilibrium of spin waves (magnons) in a quantum ferromagnet as well as the macroscopic magnetisation are investigated. Thermal noise due to an interaction with lattice phonons and the effects of spatial…
We present a study on inelastic thermoelectric devices, wherein charge currents and electronic and phononic heat currents are intricately interconnected. The employment of double quantum dots in conjunction with a phonon bath positions them…
The Quasi-harmonic (QH) approximation uses harmonic vibrational frequencies omega(H,Q,V), computed at volumes V near the volume where the Born-Oppenheimer (BO) energy is minimum. When this is used in the harmonic free energy, QH…
At room temperature, PbTe and SnTe are efficient thermoelectrics with a cubic structure. At low temperature, SnTe undergoes a ferroelectric transition with a critical temperature strongly dependent on the hole concentration, while PbTe is…
In material sciences, spectroscopic approaches combining ab initio calculations with experiments are commonly used to accurately analyze the experimental spectral data. Most state-of-the-art first-principle calculations are usually…
Nuclear quantum effects (NQEs) on the structures and transport properties of dense liquid hydrogen at densities of 10-100 g/cm3 and temperatures of 0.1-1 eV are fully assessed using \textit{ab initio} path-integral molecular dynamics…
Based on quantum-mechanical path-integral molecular dynamics simulations the impact of nuclear quantum effects on the vibrational and hydrogen bond dynamics in liquid water is investigated. The instantaneous fluctuations in the frequencies…
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…
The description of nonequilibrium states of solids in a simplified manner is a challenge in the field of ultrafast dynamics. Here, the phonon thermalization in solids through the three-phonon scatterings is investigated by solving the…