相关论文: Modified Bohm's theory for abstruse measurements: …
We have studied the trends in CO adsorption on close-packed metal surfaces: Co, Ni, Cu from the 3d row, Ru, Rh, Pd, Ag from the 4d row and Ir, Pt, Au from the 5d row using density functional theory. In particular, we were concerned with the…
Recent progress in studying the physics of amorphous solids has revealed that mechanical strains can be strongly screened by the formation of plastic events that are typically quadrupolar in nature. The theory stipulated that gradients in…
We present a novel interpretable machine learning model to accurately predict complex rippling deformations of Multi-Walled Carbon Nanotubes(MWCNTs) made of millions of atoms. Atomistic-physics-based models are accurate but computationally…
Atmospheric turbulence degrades the performance of free-space optical (FSO) communication and remote sensing systems by introducing phase and intensity distortions. While a majority of research focuses on mitigating these effects to ensure…
In this work, the electronic and optical properties of a Nitrogen (N) or a Boron (B) doped BeO monolayer are investigated in the framework of density functional theory. It is known that the band gap of a BeO monolayer is large leading to…
The present work demonstrates a robust protocol for probing localized electronic structure in condensed-phase systems, operating in terms of a recently proposed theory for decomposing the results of Kohn-Sham density functional theory in a…
The standard description of cavity-modified molecular reactions typically involves a single (resonant) mode, while in reality the quantum cavity supports a range of photon modes. Here we demonstrate that as more photon modes are accounted…
Knowledge of the atomic geometry of a surface is a prerequisite for any detailed understanding of the surface's electronic structure and chemical properties. Previous studies have convincingly demonstrated that density functional theory…
It was recently discovered that a conductive, metallic state is formed on the surface of some insulating oxides. Firstly observed on SrTiO$_3$(001), it was then found in other compounds as diverse as anatase TiO$_2$, KTaO$_3$, BaTiO$_3$,…
Exotic phenomenon can be achieved in quantum materials by confining electronic states into two dimensions. For example, relativistic fermions are realised in a single layer of carbon atoms, the quantized Hall effect can result from…
We apply Density Functional Theory (DFT) and the DFT+U technique to study the adsorption of transition metal porphine molecules on atomistically flat Au(111) surfaces. DFT calculations using the Perdew-Burke-Ernzerhof (PBE) exchange…
Freestanding oxide films offer significant potential for integrating exotic quantum functionalities with semiconductor technologies. However, their performance is critically limited by surface roughness and interfacial imperfection caused…
We discuss a recently developed formalism which describes the quantum evolution of a solid-state qubit due to its continuous measurement. In contrast to the conventional ensemble-averaged formalism, it takes into account the measurement…
We devise an ab initio formalism for the quantum dynamics of Auger decay by laser-dressed atoms which are inner-shell ionized by extreme ultraviolet (XUV) light. The optical dressing laser is assumed to be sufficiently weak such that…
The Bures metric and the associated Bures-Hall measure is arguably the best choice for studying the spectrum of the quantum mechanical density matrix with no apriori knowledge of the system. We investigate the probability of a gap in the…
Niels Bohr in the early stage of his career developed a nonlinear theory of fluidic surface oscillation in order to study surface tension of liquids. His theory includes the nonlinear interaction between multipolar surface oscillation…
In quantum physics, the theoretical study of unbound many-body systems is typically quite complex -- owing to the combination of their large spatial extension and the so-called {\it curse of dimensionality}. Often, such systems are studied…
We present a non-perturbative analysis of a new experimental technique for probing ultracold bosons in an optical lattice by periodic lattice depth modulations. This is done using the time-dependent density-matrix renormalization group…
Active soft bodies can affect their shape through an internal actuation mechanism that induces a deformation. Similar to recent work, this paper utilizes a differentiable, quasi-static, and physics-based simulation layer to optimize for…
Applications of neural networks to condensed matter physics are becoming popular and beginning to be well accepted. Obtaining and representing the ground and excited state wave functions are examples of such applications. Another…