Related papers: Encoding Quantum Mechanics into Pentagonal Geometr…
Crystals form regular and robust structures that under extreme conditions can melt and recrystallize into different arrangements in a process that is called crystal metamorphism. While crystals exist due to the breaking of a continuous…
Quantum corrals are two dimensional structures built atom by atom on an atomically clean metallic surface using a scanning tunneling microscope. These two dimensional structures ``corral'' electrons in the surface states of noble metals…
Ranking the binding of small molecules to protein receptors through physics-based computation remains challenging. Though inroads have been made using free energy methods, these fail when the underlying classical mechanical force fields are…
Quantum mechanics provides a disembodied way to transfer quantum information from one quantum object to another. In theory, this quantum information transfer can occur between quantum objects of any dimension, yet the reported experiments…
Understanding heat transport in low-dimensional and nano-architectured materials remains a central challenge in nonequilibrium statistical physics due to persistent deviations from Fourier's law. These deviations are driven by…
The electronic structure of selected rare-earth atoms adsorbed on a free-standing graphene was investigated using methods beyond the conventional density functional theory (DFT+U, DFT+HIA and DFT+ED). The influence of the electron…
Density functional theory (DFT) primarily provides a good description of the electronic structure. Thus, DFT primarily deals with length scales as those of a chemical bond, i.e. 10^-10 meter, and with time scales of the order of atomic…
Atomically thin group-VIB transition metal dichalcogenides (TMDs) have recently emerged as a new class of two-dimensional (2D) semiconductors with extraordinary properties including the direct band gap in the visible frequency range, the…
Using first-principles atomistic simulations, we study the response of atomically-thin layers of transition metal dichalcogenides (TMDs) - a new class of two-dimensional inorganic materials with unique electronic properties - to electron…
This is a review of the geometry of quantum states using elementary methods and pictures. Quantum states are represented by a convex body, often in high dimensions. In the case of n-qubits, the dimension is exponentially large in n. The…
In this paper, we explore (2+1)D quantum electrodynamics (QED) at finite density on a quantum computer, including two fermion flavors. Our method employs an efficient gauge-invariant ansatz together with a quantum circuit structure that…
The realization of topological states of matter in ultracold atomic gases is currently the subject of intense experimental activity. Using a synthetic dimension, encoded in a non-spatial degree of freedom, can greatly simplify the…
A decade of intense research on two-dimensional (2D) atomic crystals has revealed that their properties can differ greatly from those of the parent compound. These differences are governed by changes in the band structure due to quantum…
Carbon capture is vital for decarbonizing heavy industries such as steel and chemicals. Metal-organic frameworks (MOFs), with their high surface area and structural tunability, are promising materials for CO2 capture. This study focuses on…
The new model was applied to the femtometer toroidal structures found for the deuteron. It was possible to relate the magnetic moment and the energy of the particle to the torus geometric parameters. Excellent agreement between the magnetic…
The theorems of density functional theory (DFT) and reduced density matrix functional theory (RDMFT) establish a bijective map between the external potential of a many-body system and its electron density or one-particle reduced density…
The graphene-graphite relationship in structural geometry is a basic principle to predict novel two-dimensional (2D) materials. Here, we demonstrate that this is not the case in binary metallic systems. We use the Bayesian optimization…
We present systematic quantitative description of the magnetoconductance of the split-gate quantum wires. Accounting for the exchange and correlation interactions within the spin density function theory (DFT) leads to the lifting of the…
Two-dimensional (2D) carbon-based materials have attracted considerable interest due to their diverse structural and electronic properties, making them ideal for next-generation flat electronics. Among these materials, metallic-like porous…
Spin models are the prime example of simplified manybody Hamiltonians used to model complex, real-world strongly correlated materials. However, despite their simplified character, their dynamics often cannot be simulated exactly on…