Related papers: Large-scale electronic structure calculation and i…
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…
Open quantum many-body systems are of both fundamental and applicational interest. However, it remains an open challenge to simulate and solve such systems, both with state-of-the-art classical methods and with quantum-simulation protocols.…
Catalytic processes are vital in the chemical industry, with nitrogen-to-ammonia conversion being a major industrial process. Designing catalysts relies on computational chemistry methods like Density Functional Theory (DFT), which have…
Molecular dynamics computer simulations which employ the embedded-atom potential show that nanowires of gold exist as multishelled structures. We simulate double-walled gold nanowires and calculate the capacitance of a finite nanometer-size…
Quantum computers promise to revolutionize our ability to simulate molecules, and cloud-based hardware is becoming increasingly accessible to a wide body of researchers. Algorithms such as Quantum Phase Estimation and the Variational…
The simulation of charge transport in ultra-scaled electronic devices requires the knowledge of the atomic configuration and the associated potential. Such "atomistic" device simulation is most commonly handled using a tight-binding…
Atomistic simulations have become a powerful tool in materials research due to the extremely fine spatial and temporal resolution provided by such techniques. In order to understand the fundamental principles which govern material behavior…
The latest research of the proportionality of atomic weights of chemical elements made it possible to obtain 3 x 3 matrices for the calculation of information coefficients of proportionality Ip that can be used for 3D modeling of the…
Spins based in silicon provide one of the most promising architectures for quantum computing. A scalable design for silicon-germanium quantum dot qubits is presented. The design incorporates vertical and lateral tunneling. Simulations of a…
Tomographic reconstruction of the many-body quantum state of a scalable qubit system is of paramount importance in quantum computing technologies. However, conventional approaches which use tomographically orthogonal base measurements…
A key objective of computational solid state physics is to predict electronic properties of periodic materials. However, electronic structure simulations based on density functional theory fail to predict experimental results if…
The spectra of quantum dots of different geometry (``quantum ring'', ``quantum cylinder'', ``spherical square-well'' and ``parabolic confinement'') are studied. The stochastic variational method on correlated Gaussian basis functions and a…
Tools necessary for quantum simulations of $1+1$ dimensional quantum chromodynamics are developed. When formulated in axial gauge and with two flavors of quarks, this system requires 12 qubits per spatial site with the gauge fields included…
A custom-built and precisely controlled quantum system may offer access to a fundamental understanding of another, less accessible system of interest. A universal quantum computer is currently out of reach, but an analog quantum simulator…
In quantum/classical (QM/CM) partitioning methods for multi-scale modeling, one is often forced to introduce uncontrolled phenomenological effects of the environment (CM) in the quantum (QM) domain as ab initio quantum calculations are…
The fundamental question of how to best simulate quantum systems using conventional computational resources lies at the forefront of condensed matter and quantum computation. It impacts both our understanding of quantum materials and our…
In an effort to build a stronger microscopic foundation for radiation damage models in gallium arsenide (GaAs), the electronic properties of radiation-induced damage clusters are studied with atomistic simulations. Molecular dynamics…
We simulate structure in the vicinity of different size nanovoids using a new variant of the Molecular Statics, wherein atomic structure in the vicinity of nanovoids and the parameters that define the displacements of atoms placed in…
The structure of single atoms in real space is investigated by scanning tunneling microscopy. Very high resolution is possible by a dramatic reduction of the tip-sample distance. The instabilities which are normally encountered when using…
The structural control of silicon nanocrystals is an important technological problem. Typically a distribution of nanocrystal sizes and shapes emerges under the uncontrolled aggregation of smaller clusters. The aim of this computational…