Related papers: Classical and ab initio preparation of reliable st…
Efficient heuristics have predicted many functional materials such as high-temperature superconducting hydrides, while inorganic structural chemistry explains why and how the crystal structures are stabilized. Here we develop the paired…
Quantum computation for chemical problems will require the construction of guiding states with sufficient overlap with a target state. Since easily available and initializable mean-field states are characterized by an overlap that is…
Piezoelectric devices, such as piezoelectric traveling wave rotary ultrasonic motors, have composite piezoelectric structures. A composite piezoelectric structure consists of a combination of two or more bonded materials, where at least one…
Ab initio molecular dynamics simulation is used to study the structure and electronic properties of the liquid Ga-Se system at the three compositions Ga$_2$Se, GaSe and Ga$_2$Se$_3$, and of the GaSe and Ga$_2$Se$_3$ crystals. The calculated…
Following two recent papers [Phys. Chem. Chem. Phys. 2015, \textbf{17}, 3196; Mol. Phys. 2015, \textbf{113}, 1843], we perform a larger-scale study of chemical structure in one dimension (1D). We identify a wide, and occasionally…
Natural materials often feature a combination of soft and stiff phases, arranged to achieve excellent mechanical properties, such as high strength and toughness. Many natural materials have even independently evolved to have similar…
Self-associates of nucleic acid components (stacking trimers and tetramers of the base pairs of nucleic acids) and short fragments of nucleic acids are nanoparticles (linear sizes of these particles are more than 10 A. Modern…
Building structures with hierarchical order through the self-assembly of smaller blocks is not only a prerogative of nature, but also a strategy to design artificial materials with tailored functions. We explore in simulation the…
Schemes for topological quantum computation are usually based on the assumption that the system is initially prepared in a specific state. In practice, this state preparation is expected to be challenging as it involves non-topological…
Understanding the spatial arrangements of atom-centered coordination octahedra is crucial for relating structures to properties for many materials families. Traditional case-by-case inspection becomes a prohibitive task for discovering…
Exact calculation of electronic properties of molecules is a fundamental step for intelligent and rational compounds and materials design. The intrinsically graph-like and non-vectorial nature of molecular data generates a unique and…
Atomic effective one-electron potentials in a compact analytic form in terms of a few Gaussian charge distributions are developed, for Hydrogen through Nobelium, for starting molecular electronic structure calculations by a simple…
Neural networks have been applied to tackle many-body electron correlations for small molecules and physical models in recent years. Here we propose a new architecture that extends molecular neural networks with the inclusion of periodic…
We study the convergence and the stability of fictitious dynamical methods for electrons. First, we show that a particular damped second-order dynamics has a much faster rate of convergence to the ground-state than first-order steepest…
Recent trends of ab initio studies and progress in methodologies for electronic structure calculations of strongly correlated electron systems are discussed. The interest for developing efficient methods is motivated by recent discoveries…
Available simulation methods, suitable to describe solid-solid phase transitions occurring upon increasing of presssure and/or temperature, are based on empirical interatomic potentials: this restriction reduces the predictive power, and…
Electronic structure methods for accurate calculation of molecular properties have a high cost that grows steeply with the problem size, therefore, it is helpful to have the underlying atomic basis functions that are less in number but of…
We introduce an efficient scheme for the molecular dynamics of electronic systems by means of quantum Monte Carlo. The evaluation of the (Born-Oppenheimer) forces acting on the ionic positions is achieved by two main ingredients: i) the…
A thorough in situ characterization of materials at extreme conditions is challenging, and computational tools such as crystal structural search methods in combination with ab initio calculations are widely used to guide experiments by…
A new method for direct evaluation of both crystalline structure, bulk modulus B_0, and bulk-modulus pressure derivative B'_0 of solid materials with complex crystal structures is presented. The explicit and exact results presented here…