Related papers: Simulation of multi-shell fullerenes using Machine…
Sufficiently energetic collisions of heavy ions result in the formation of a droplet of a strongly coupled liquid state of QCD matter known as quark-gluon plasma. By using gauge-gravity duality (holography), a model of a rapidly…
To date, density functional theory (DFT) is one of the most accurate and yet practical theory to gain insight about materials properties. Although successful, the computational cost is the main hurdle even today. A way out is combining DFT…
Besides buckminsterfullerene (C60), other fullerenes and their derivatives may also reside in space. In this work, we study the formation and photo-dissociation processes of astronomically relevant fullerene/anthracene (C14H10) cluster…
The construction of the Hamiltonian matrix \textbf{H} is an essential, yet computationally expensive step in \textit{ab-initio} device simulations based on density-functional theory (DFT). In homogeneous structures, the fact that a unit…
We present theoretical calculations of quasiparticle energies in closed-shell molecules using the GW method. We compare three different approaches: a full-frequency $G_0W_0$ (FF-$G_0W_0$) method with density functional theory (DFT-PBE) used…
Inspired by recent experiments and simulations on pattern formation in biomolecules by optical tweezers, a theoretical description based on reference interaction site model (RISM) integral equation method is developed to calculate the…
We study the effective field theory for fermions in the color-flavor locked (CFL) phase of high density QCD. The effective theory contains a flavor nonet of baryons interacting with a nonet of pseudoscalar Goldstone bosons as well as a…
Confinement can have a considerable effect on the behavior of particle systems, and is therefore an effective way to discover new phenomena. A notable example is a system of identical bosons at low temperature under an external field…
Key to being able to accurately model the properties of realistic materials is being able to predict their properties in the thermodynamic limit. Nevertheless, because most many-body electronic structure methods scale as a high-order…
Magnesium hydride has great potential as a solid hydrogen (H) storage material because of its high H storage capacity of 7.6 wt%. However, its slow hydrogenation and dehydrogenation kinetics and the high temperature of 300 $^\circ$C…
Practical density functional theory (DFT) owes its success to the groundbreaking work of Kohn and Sham that introduced the exact calculation of the non-interacting kinetic energy of the electrons using an auxiliary mean-field system.…
Context Mixed-metal clusters have long been studied because of their peculiar properties and how they change with cluster size, composition and charge state and their potential roles in catalysis. The characterization of these clusters is…
The shape transitions and shape coexistence in the Ge and Se isotopes are studied within the interacting boson model (IBM) with the microscopic input from the self-consistent mean-field calculation based on the Gogny-D1M energy density…
Most torsional barriers are predicted to high accuracy (about 1kJ/mol) by standard semilocal functionals, but a small subset has been found to have much larger errors. We create a database of almost 300 carbon-carbon torsional barriers,…
We use the two mode approximation for a interacting one-dimensional spinless soft core bosons and one half spin fermions in a double-well potential with a large central barrier. We include all the on-site boson-boson, fermion-fermion and…
We have performed a thorough computational study to assess the accuracy of density functional theory (DFT) methods in describing the interactions of CO2 with model alkali-earth-metal (AEM, Ca and Li) decorated carbon structures, namely…
Graph neural networks (GNNs) have shown promise in learning the ground-state electronic properties of materials, subverting ab initio density functional theory (DFT) calculations when the underlying lattices can be represented as small…
A well-known drawback of state-of-the-art machine-learning interatomic potentials is their poor ability to extrapolate beyond the training domain. For small-scale problems with tens to hundreds of atoms this can be solved by using active…
Last year, at least 30,000 scientific papers used the Kohn-Sham scheme of density functional theory to solve electronic structure problems in a wide variety of scientific fields, ranging from materials science to biochemistry to…
The $\phi$ meson and $\Omega$ baryon provide unique probes of the properties of the quark-gluon plasma (QGP) at hadronization in relativistic heavy-ion collisions. Using the quark recombination model with the quark phase-space information…