Related papers: Path-integral molecular dynamics simulation of 3C-…
By performing an ensemble of molecular dynamics simulations, the model-dependent ionisation state is computed for strongly interacting systems self-consistently. This is accomplished through a free energy minimisation framework based on the…
Overheating has emerged as a primary challenge constraining the reliability and performance of next-generation high-performance electronics, such as chiplets and (ultra)wide bandgap electronics. Advanced heterogeneous integration not only…
Despite the widespread use of silicon in modern technology, its peculiar thermal expansion is not well-understood. Adapting harmonic phonons to the specific volume at temperature, the quasiharmonic approximation, has become accepted for…
The electron-hole states of semiconductor quantum dots are investigated within the framework of empirical tight-binding descriptions for Si, as an example of an indirect gap material, and InAs and CdSe as examples of typical III-V and II-VI…
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…
The phase diagram of natural neon has been calculated for temperatures in the range 17-50 K and pressures between 0.01 and 2000 bar. The phase coexistence between solid, liquid, and gas phases has been determined by the calculation of the…
The accurate treatment of electronic effects in multi-million atom simulations of radiation-induced collision cascades is crucial for reliable predictions of primary radiation damage. In this work, we explore the performance of a recently…
Quantum effects of lattice vibration play a major role in many physical properties of condensed matter systems, including thermal properties such as specific heat, structural phase transition, as well as phenomena such as quantum crystal…
The spin-boson model, involving spins interacting with a bath of quantum harmonic oscillators, is a widely used representation of open quantum systems. Trapped ions present a natural platform for simulating the quantum dynamics of such…
The spin of an electron trapped in a quantum dot is a promising candidate implementation of a qubit for quantum information processing. We study the central spin problem of the effect of the hyperfine interaction between such an electron…
We describe a path-integral approach for including nuclear quantum effects in non-adiabatic chemical dynamics simulations. For a general physical system with multiple electronic energy levels, a corresponding isomorphic Hamiltonian is…
The simulation of ion-atom collisions remains a formidable challenge due to the complex interplay between electronic and nuclear degrees of freedom. We present a hybrid quantum-classical computing framework for simulating time-dependent…
In order to provide a comprehensive theoretical description of MgSiO$_3$ at extreme conditions, we combine results from path integral Monte Carlo (PIMC) and density functional molecular dynamics simulations (DFT-MD) and generate a…
The effects of radiation on the structure of shocks in a fully-ionized plasma are investigated by solving the steady-state fluid equations for ions, electrons, and radiation. The electrons and ions are assumed to have the same bulk velocity…
Interfacial thermal transport is critical for many thermal-related applications such as heat dissipation in electronics. While the total interfacial thermal conductance (ITC) can be easily measured or calculated, the ITC spectral mapping…
The atomic variations of electronic wavefunctions at the surface and electron scattering near a defect have been detected unprecedentedly by tracing thermoelectric voltages given a temperature bias [Cho et al., Nature Mater. 12, 913…
Molecular dynamics simulation is used to model the self-assembly of polyhedral shells containing 180 trapezoidal particles that correspond to the T=3 virus capsid. Three kinds of particle, differing only slightly in shape, are used to…
Nuclear quantum effects and non-Born--Oppenheimer effects play a vital role in many chemical and biological processes, motivating the incorporation of such effects into dynamical simulations. In real-time nuclear--electronic orbital…
To follow up on the unexpectedly-good performance of several coupled-cluster models with approximate inclusion of 3-body clusters [J. Chem. Phys. 151, 064102 (2019)] we performed a more complete assessment of the 3CC method [J. Chem. Phys.…
Quantum dynamics of the radical pair mechanism is a major driving force in quantum biology, materials science, and spin chemistry. The rich quantum physical underpinnings of the mechanism are determined by a coherent oscillation (quantum…