Related papers: Hybrid Quantum-Classical Density Functional Theory…
The continued miniaturization of semiconductor devices, represented by Moore's law, has reached the atomic scale limit, requiring nanoscale quantum mechanical effects to be included in device simulations without empirical parameters. For…
Density functional theory (DFT) serves as the basis for computational discovery in materials science and chemistry, yet each calculation demands extensive human effort: adjusting algorithms when convergence stalls, revising plans when…
An overview of the Conquest linear scaling density functional theory (DFT) code is given, focussing particularly on the scaling behaviour on modern high- performance computing (HPC) platforms. We demonstrate that essentially perfect linear…
The very good performance of modern density functional theory for molecular geometries and harmonic vibrational frequencies has been well established. We investigate the performance of density functional theory (DFT) for quartic force…
Electronic structure calculation of atoms and molecules, in the past few decades has largely been dominated by density functional methods. This is primarily due to the fact that this can account for electron correlation effects in a…
The formally exact framework of equilibrium Density Functional Theory (DFT) is capable of simultaneously and consistently describing thermodynamic and structural properties of interacting many-body systems in arbitrary external potentials.…
We will discuss the key concepts in density functional theory (DFT), how it can be used to model experimental data, and consider how the synergy between DFT and experiment can give significant insights. The discussion will centre on the…
In complex systems, it is often the case that the region of interest forms only one part of a much larger system. The idea of joining two different quantum simulations - a high level calculation on the active region of interest, and a low…
The Skyrme nuclear energy density functional theory (DFT) is used to model neutron-induced fission in actinides. This paper focuses on the numerical implementation of the theory. In particular, it reports recent advances in DFT code…
Classical density functional theory (cDFT) provides a systematic approach to predict the structure and thermodynamic properties of chemical systems through the single-molecule density profiles. Whereas the statistical-mechanical framework…
Understanding how structural flexibility affects the properties of metal-organic frameworks (MOFs) is crucial for the design of better MOFs for targeted applications. Flexible MOFs can be studied with molecular dynamics simulations, whose…
With the advent of new synthesis and large-scale production technologies, nanostructured gas-adsorbent materials (GAM) like carbon nanocomposites and metal-organic frameworks are becoming increasingly more influential in our everyday lives.…
Density functional theory (DFT) based modeling of electronic excited states is of importance for investigation of the photophysical/photochemical properties and spectroscopic characterization of large systems. The widely used linear…
Accurate modeling in the warm dense matter regime is a persistent challenge with the most detailed models such as quantum molecular dynamics and path integral Monte Carlo being immensely computationally expensive. Density functional theory…
Nanoscale electronic transport is of intense technological interest, with applications ranging from semiconducting devices and molecular junctions to charge migration in biological systems. Most explicit theoretical approaches treat…
The fractional quantum Hall effect remains a captivating area in condensed matter physics, characterized by strongly correlated topological order, which manifests as fractionalized excitations and anyonic statistics. Numerical simulations,…
A fundamental assumption of the dynamical density functional theory (DDFT) of colloidal systems is that a grand-canonical free energy functional may be employed to generate the thermodynamic driving forces. Using one-dimensional hard-rods…
Quantum mechanical methods based on the density functional theory (DFT) offer a realistic possibility of first-principles design of organic donor-acceptor systems and engineered band-gap materials. This promise is contingent upon the…
The development of systematic effective field theories (EFTs) for nuclear forces and advances in solving the nuclear many-body problem have greatly improved our understanding of dense nuclear matter and the structure of finite nuclei. For…
Orbital-free density functional theory (OF-DFT) provides an alternative approach for calculating the molecular electronic energy, relying solely on the electron density. In OF-DFT, both the ground-state density is optimized variationally to…