Related papers: Solving the electronic structure problem for over …
With the development of low order scaling methods for performing Kohn-Sham Density Functional Theory, it is now possible to perform fully quantum mechanical calculations of systems containing tens of thousands of atoms. However, with an…
We report on the investigation of the atomic and electronic structures of a clean Si(331)-(12$\times$1) surface using a first-principles approach with both plane wave and strictly localized basis sets. Starting from the surface structure…
Quantum technology is playing an increasingly important role due to the intrinsic parallel processing capabilities endorsed by quantum superposition, exceeding upper limits of classical performances in diverse fields. Integrated photonic…
A promising approach to study condensed-matter systems is to simulate them on an engineered quantum platform. However, achieving the accuracy needed to outperform classical methods has been an outstanding challenge. Here, using eighteen…
The solution space of many classical optimization problems breaks up into clusters which are extensively distant from one another in the Hamming metric. Here, we show that an analogous quantum clustering phenomenon takes place in the ground…
The first-principle prediction of nanocluster stable structure is often hampered by the existence of many isomer configurations with energies close to the ground state. This fact attaches additional importance to many-electron effects going…
Although quantum computing offers a promising solution for strongly correlated system simulation, existing algorithms face significant bottlenecks on current noisy intermediate-scale quantum (NISQ) devices. Here, we introduce…
A scalable quantum information processing architecture based on silicon metal-oxide-semiconductor technology is presented, combining quantum hardware elements from planar and 3D silicon-on-insulator technologies. This architecture is…
Quantum devices based on optically addressable spin qubits in diamond are promising platforms for quantum technologies such as quantum sensing and communication. Nano- and microstructuring of the diamond crystal is essential to enhance…
We study the self-trapping of quasiparticles (electrons, holes, excitons, etc) in a molecular chain with the structure of a ring, taking into account the electron-phonon interaction and the radial and tangential deformations of the chain. A…
Quantum computing has shown great potential in various quantum chemical applications such as drug discovery, material design, and catalyst optimization. Although significant progress has been made in quantum simulation of simple molecules,…
We applied a Density-Based Clustering algorithm on samples of galaxies and galaxy systems belonging to 53 rich superclusters from the \textit{Main SuperCluster Catalogue} (MSCC) to identify the presence of ``central regions'', or…
The study and prediction of chemical reactivity is one of the most important application areas of molecular quantum chemistry. Large-scale, fully error-tolerant quantum computers could provide exact or near-exact solutions to the underlying…
We present a symmetry-adapted real-space formulation of Kohn-Sham density functional theory for cylindrical geometries and apply it to the study of large X (X=C, Si, Ge, Sn) nanotubes. Specifically, starting from the Kohn-Sham equations…
We present a real-space formulation and implementation of Kohn-Sham Density Functional Theory suited to twisted geometries, and apply it to the study of torsional deformations of X (X = C, Si, Ge, Sn) nanotubes. Our formulation is based on…
Simulating complex molecules and materials is an anticipated application of quantum devices. With strong quantum advantage demonstrated in artificial tasks, we examine how such advantage translates into modeling physical problems of…
Carbon atoms are counted at near atomic-level precision using a scanning transmission electron microscope calibrated by carbon nanocluster mass standards. A linear calibration curve governs the working zone from a few carbon atoms up to…
Gold clusters Aun of size n = 2 to 12 atoms were studied by the density-functional theory with an ab-initio pseudopotential and a generalized gradient approximation. Geometry optimizations starting from a number of initial candidate…
When polyelectrolyte-neutral block copolymers are mixed in aqueous solutions with oppositely charged species, stable complexes are found to form spontaneously. The mechanism is based on electrostatics, and on the compensation between the…
We report on scaling and timing tests of the SIESTA electronic structure code for ab initio molecular dynamics simulations using density-functional theory. The tests are performed on six large-scale supercomputers belonging to the PRACE…