Related papers: Dynamical continuum simulation of condensed matter…
Ab initio simulations are capable of providing detailed information of material behavior at the nanoscale. Simulating experimentally relevant situations is, however, often computationally intense. Using hybrid approaches between ab initio…
Wide range equation of state (EOS) for liquid hydrogen is ultimately built by combining two kinds of density functional theory (DFT) molecular dynamics simulations, namely, first-principles molecular dynamics simulations and orbital-free…
We present a multiscale simulation framework that couples the Finite Element Method with molecular dynamics. Bypassing traditional equations of state (EOS) by using in-line atomistic simulations, the method offers the advantage of…
We prove that the electron density function of a real physical system can be uniquely determined by its values on any finite subsystem. This establishes the existence of a rigorous density-functional theory for any open electronic system.…
We propose a novel approach to model amorphous materials using a first principles density functional method while simultaneously enforcing agreement with selected experimental data. We illustrate our method with applications to amorphous…
A powerful technique is introduced for simulating mechanical and electromechanical properties of one-dimensional nanostructures under arbitrary combinations of bending, twisting, and stretching. The technique is based on a novel control of…
In this article we review results of computer simulation of glasses carried out using first principles approaches, notably density functional theory. We start with a brief introduction to this method and compare the pros and cons of this…
We generate the equation of state (EOS) of solid parahydrogen using a path-integral Monte Carlo (PIMC) simulation based on a highly accurate first-principles adiabatic hindered rotor (AHR) potential energy curve for the parahydrogen dimer.…
We propose a new form for equations of state (EOS) of thermodynamic systems in the Ising universality class. The new EOS guarantees the correct universality and scaling behavior close to critical points and is formulated in terms of the…
Equation-of-state (EOS) models underpin numerical simulations at the core of research in high energy density physics, inertial confinement fusion, laboratory astrophysics, and elsewhere. In these applications EOS models are needed that span…
Understanding how quantum materials return to equilibrium after being driven into excited states is a fundamental problem in condensed matter physics. A prototypical material, 1T-TaS$_2$, exhibits complex electronic textures made up of…
First-principles molecular dynamics simulation based on a plane wave/pseudopotential implementation of density functional theory is adopted to investigate atomic scale energy transport for semiconductors (silicon and germanium). By imposing…
The Van der Waals equation (VdW-EoS) is a prototype equation of state for realistic systems, because it contains the excluded volume and the particle interactions. Additionally, the simulated annealing (and the similar simulated…
Rapid access to accurate equation-of-state (EOS) data is crucial in the warm-dense matter regime, as it is employed in various applications, such as providing input for hydrodynamic codes to model inertial confinement fusion processes. In…
We formulate and implement Cyclic Density Functional Theory (Cyclic DFT) -- a self-consistent first principles simulation method for nanostructures with cyclic symmetries. Using arguments based on Group Representation Theory, we rigorously…
We present an implementation in a linear-scaling density-functional theory code of an electronic enthalpy method, which has been found to be natural and efficient for the ab initio calculation of finite systems under hydrostatic pressure.…
We present the first simulations within an effective theory of structure formation (ETHOS), which includes the effect of interactions between dark matter and dark radiation on the linear initial power spectrum and dark matter…
Liquid metals at extreme pressures and temperatures are widely interested in the high-pressure community. Based on density functional theory molecular dynamics, we conduct first-principles investigations on the equation of state (EOS) and…
We describe a novel coarse-grained simulation method for modelling the dynamics of globular macromolecules, such as proteins. The macromolecule is treated as a continuum that is subject to thermal fluctuations. The model includes a…
Soft materials (e.g., enveloped viruses, liposomes, membranes and supercooled liquids) simultaneously deform or display collective behaviors, while undergoing atomic scale vibrations and collisions. While the multiple space-time character…