相关论文: Atomistic Relaxation Process in a Ni3Al Ordered Ph…
The Quantum Trajectories Method (QTM) is one of {the} frequently used methods for studying open quantum systems. { The main idea of this method is {the} evolution of wave functions which {describe the system (as functions of time). Then,}…
Since the advent of new nanotechnologies, the variability of gate delay due to process variations has become a major concern. This paper proposes a new gate delay model that includes impact from both process variations and multiple input…
The issue of orbital relaxation in computational core-hole spectroscopy, specifically x-ray absorption, has been a major problem for methods such as equation-of-motion coupled cluster with singles and doubles (EOM-CCSD). The…
A wide variety of nuclear magnetic resonance experiments rely on the prediction and analysis of relaxation processes. Recently, innovative approaches have been introduced where the sample travels through a broad range of magnetic fields in…
Lyophilization, aka freeze drying, is a process commonly used to increase the stability of various drug products in biotherapeutics manufacturing, e.g., mRNA vaccines, allowing for higher storage temperature. While the current trends in the…
We present an analytical description of the Alchemical Transfer Method (ATM) for molecular binding using the Potential Distribution Theory (PDT) formalism. ATM models the binding free energy by mapping the bound and unbound states of the…
We use a new variant of Molecular Static method for simulation of the atomic structure near nanovoids. In our model an iterative procedure is employed, in which the atomic structure in the void vicinity and the parameter determining the…
As transistor-based memory technologies like dynamic random access memory (DRAM) approach their scalability limits, the need to explore alternative storage solutions becomes increasingly urgent. Phase-change memory (PCM) has gained…
We present an algorithm for finding the probabilities of rare events in nonequilibrium processes. The algorithm consists of evolving the system with a modified dynamics for which the required event occurs more frequently. By keeping track…
The recently introduced nested sampling algorithm allows the direct and efficient calculation of the partition function of atomistic systems. We demonstrate its applicability to condensed phase systems with periodic boundary conditions by…
Nonlinear programming (NLP) plays a critical role in domains such as power energy systems, chemical engineering, communication networks, and financial engineering. However, solving large-scale, nonconvex NLP problems remains a significant…
Electronic and vibrational degrees of freedom in atom-cluster collisions are treated simultaneously and self-consistently by combining time-dependent density functional theory with classical molecular dynamics. The gradual change of the…
Within the framework of the displacement-based Virtual Element Method (VEM) for plane elasticity a significant problem is represented by an accurate evaluation of the stress field. In particular, in the classical VEM formulation, a suitable…
We describe a simple and flexible method for implementing semi-definite programming relaxations for bounding the set of quantum correlations. The method relies on obtaining equality constraints from randomly sampled moment matrices and…
The development of long range order in nickel-chromium alloys is of great technological interest but the kinetics and mechanisms of the transformation are poorly understood. The present research utilizes a combined computational and…
Using an atom-vacancy exchange algorithm, we investigate the kinetics of the order-disorder transition in an fcc A_3B binary alloy model following a temperature quench from the disordered phase. We observe two clearly distinct ordering…
A general, variational approach to derive low-order reduced systems for nonlinear systems subject to an autonomous forcing, is introduced. The approach is based on the concept of optimal parameterizing manifold (PM) that substitutes the…
The ability to design synthesis processes that are out of equilibrium has opened the possibility of creating nanomaterials with remarkable physico-chemical properties, choosing from a much richer palette of possible atomic architectures…
Optically pumped magnetometers (OPMs) based on alkali-atom vapors are ultra-sensitive devices for dc and low-frequency ac magnetic measurements. Here, in combination with fast-field-cycling hardware and high-resolution spectroscopic…
Multiple quantum (MQ) NMR methods \cite{Baum} are applied to the analysis of various problems of quantum information processing. It is shown that the two-spin/two-quantum Hamiltonian \cite{Baum} describing MQ NMR dynamics is related to the…