Related papers: Computing energy barriers for rare events from hyb…
A first principle micromagnetic and statistical calculation of viscous remanent magnetization (VRM) in an ensemble of cubic magnetite pseudo single-domain particles is presented. This is achieved by developing a fast relaxation algorithm…
Atomistic rigid lattice Kinetic Monte Carlo is an efficient method for simulating nano-objects and surfaces at timescales much longer than those accessible by molecular dynamics. A laborious part of constructing any Kinetic Monte Carlo…
In this thesis a new model for calculating the total energy of atomic and solid systems is presented. The model is used to study the properties of the Si(100) surface and dislocation dynamics in the diamond structure. For the Si(100)…
In mechanics, common energy principles are based on fixed boundary conditions. However, in bridge engineering structures, it is usually necessary to adjust the boundary conditions to make the structure's internal force reasonable and save…
Structure-based virtual screening must address a combinatorial explosion arising from up to 10^60 drug-like molecules, multiple conformations of proteins and ligands, and all possible spatial translations and rotations of ligands within the…
Considering recent advancements and successes in the development of efficient quantum algorithms for electronic structure calculations --- alongside impressive results using machine learning techniques for computation --- hybridizing…
While the treatment of chemically relevant systems containing hundreds or even thousands of electrons remains beyond the reach of quantum devices, the development of quantum-classical hybrid algorithms to resolve electronic correlation…
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…
We have calculated the migration barriers for surface diffusion on Tungsten. Our results form a self-sufficient parameterization for Kinetic Monte Carlo simulations of arbitrarily rough atomic tungsten surfaces, as well as nanostructures…
Quantum computers hold promise to enable efficient simulations of the properties of molecules and materials; however, at present they only permit ab initio calculations of a few atoms, due to a limited number of qubits. In order to harness…
Quantum algorithms for molecular electronic structure have been developed with lower computational scaling than their classical counterparts, but emerging quantum hardware is far from being capable of the coherence,connectivity and gate…
The practical application of quantum technologies to chemical problems faces significant challenges, particularly in the treatment of realistic basis sets and the accurate inclusion of electron correlation effects. A direct approach to…
For quantum systems with competing potentials, the conventional perturbation theory often yields an asymptotic series and the subsequent numerical outcome becomes uncertain. To tackle such kind of problems, we develop a general solution…
Over the last few decades, developments in the physical limits of computing and quantum computing have increasingly taught us that it can be helpful to think about physics itself in computational terms. For example, work over the last…
Preparing low energy states is a central challenge in quantum computing and quantum complexity theory. Several known approaches to prepare low energy states often get stuck in suboptimal states, such as high energy eigenstates (or low…
One of the methods proposed in the last years for studying non-perturbative gauge theory physics is quantum simulation, where lattice gauge theories are mapped onto quantum devices which can be built in the laboratory, or quantum computers.…
The low-temperature driven or thermally activated motion of several condensed matter systems is often modeled by the dynamics of interfaces (co-dimension-1 elastic manifolds) subject to a random potential. Two characteristic quantitative…
Using the mathematical theory of shape calculus as tool, we perform a rigorous investigation of the virtual work principle for the computation of electromagnetic forces in static settings. The main goal is to shed light on the widely held…
Quantum computers have the potential to simulate chemical systems beyond the capability of classical computers. Recent developments in hybrid quantum-classical approaches enable the determinations of the ground or low energy states of…
We present a hybrid quantum classical neural network that can be trained to perform electronic structure calculation and generate potential energy curves of simple molecules. The method is based on the combination of parameterized quantum…