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It is argued that topological disorder in amorphous solids can be described by local strains related to local reference crystals and local rotations. An intuitive localization criterion is formulated from this point of view. The Inverse…
This paper investigates the structure-property relations of thin-walled lattices under dynamic longitudinal compression, characterized by their cross-sections and heights. These relations elucidate the interactions of different geometric…
The intricate relationship between electrons and the crystal lattice is a linchpin in condensed matter, traditionally described by the Fr\"ohlich model encompassing the lowest-order lattice-electron coupling. Recently developed quantum…
Despite their rich information content, electronic structure data amassed at high volumes in $ab$ $initio$ molecular dynamics simulations are generally under-utilized. We introduce a transferable high-fidelity neural network representation…
We study the (de)localization phenomena of one-component lattice fermions in spin backgrounds. The O(3) classical spin variables on sites fluctuate thermally through the ordinary nearest-neighbor coupling. Their complex two-component…
We apply the Mori-Zwanzig projection operator formalism to obtain an expression for the frequency dependent specific heat c(z) of a liquid. By using an exact transformation formula due to Lebowitz et al., we derive a relation between c(z)…
This thesis develops advanced Tensor Network (TN) methods to address Hamiltonian Lattice Gauge Theories (LGTs), overcoming limitations in real-time dynamics and finite-density regimes. A novel dressed-site formalism is introduced, enabling…
Tunneling of electrons through rotor-stator anthracene aldehyde molecular interfaces is studied with a combined ab initio and model approach. Molecular electronic structure calculated from first principles is utilized to model different…
We investigate the second quantization form of the entanglement Hamiltonian (EH) of various subregions for the ground-state of several interacting lattice fermions and spin models. The relation between the EH and the model Hamiltonian…
Adiabatic mixed quantum/classical molecular dynamics simulations were used to generate snapshots of the hydrated electron (e-) in liquid water at 300 K. Water cluster anions that include two complete solvation shells centered on the e- were…
It is widely accepted in the materials modeling community that defect-free realistic networks of amorphous silicon cannot be prepared by quenching from a molten state of silicon using classical or ab initio molecular-dynamics (MD)…
We present the results of a large scale computer simulation of supercooled silica. We find that at high temperatures the diffusion constants show a non-Arrhenius temperature dependence whereas at low temperature this dependence is also…
We present an ab initio calculation of the DC conductivity of amorphous silicon and hydrogenated amorphous silicon. The Kubo-Greenwood formula is used to obtain the DC conductivity, by thermal averaging over extended dynamical simulation.…
In this work we investigate the effects of the environment on the X-ray photoelectron spectra of hydrogen chloride and the chloride ions adsorbed on ice surfaces, as well as of chloride ions in water droplets. In our approach, we combine a…
Understanding thermal fluctuations yields insights into a wide range of behaviors in many-body systems. In this work, we analyze the dynamical adaptation of two-dimensional crystalline lattice system under harmonic interaction in response…
We present an atomistic-continuum model to simulate ultrashort laser-induced melting processes in semiconductor solids on the example of silicon. The kinetics of transient non-equilibrium phase transition mechanisms is addressed with a…
Motivated by the very low diffusivity recently found in ab initio simulations of liquid water, we have studied its dependence with temperature, system size, and duration of the simulations. We use ab initio molecular dynamics (AIMD),…
The study of correlation effects in topological phases of matter can benefit from a multidisciplinary approach that combines techniques drawn from condensed matter, high-energy physics and quantum information science. In this work, we…
Specific heat measurements of hydrogenated amorphous silicon prepared by hot-wire chemical vapor deposition show a large density of two-level systems at low temperature. Annealing at 200 {\deg}C, well below the growth temperature, does not…
The superconducting state in a fully frustrated wire network with the dice lattice geometry is investigated in the vicinity of the transition temperature. Using Abrikosov's variational procedure, we write the Ginzburg-Landau free energy…