相关论文: Compound-tunable embedding potential method and it…
In this research paper, we investigated the structural, electronic, and magnetic features of titanium atom substituting calciumatom in rock salt structure of CaS to explore the new dilute magnetic semiconductor compounds. The calculations…
This paper introduces BFEMP, a new approach for monolithically coupling the Material Point Method (MPM) with the Finite Element Method (FEM) through barrier energy-based particle-mesh frictional contact using a variational time-stepping…
Density matrix embedding theory (DMET) is a powerful quantum embedding method for solving strongly correlated quantum systems. Theoretically, the performance of a quantum embedding method should be limited by the computational cost of the…
Density matrix embedding theory (DMET) provides a theoretical framework to treat finite fragments in the presence of a surrounding molecular or bulk environment, even when there is significant correlation or entanglement between the two. In…
The development of high gradient acceleration and tight phase-space control of high power beams is a key element for future lepton and hadron colliders since the increasing demands for higher energy and luminosity significantly raise costs…
The embedded atom method (EAM) potentials are probably the most widely used interatomic potentials for metals and alloys. However, the EAM potentials impose three constraints on elastic constants that are inconsistent with experiments. At a…
Tunable plasmonic resonances across the visible and near infrared spectra have provided novel ways to develop next-generation nanophotonic devices. In this study, by using optothermally controllable phase-changing material (PCM), we…
We present a finite-temperature extension of density matrix embedding theory (FT-DMET) for realistic crystalline systems. We describe a practical framework for constructing extended bath orbitals, solving the embedding problem, and…
Quantum defect embedding theory (QDET) is a many-body embedding method designed to describe condensed systems with correlated electrons localized within a given region of space, for example spin defects in semiconductors and insulators.…
The idea of using fragment embedding to circumvent the high computational scaling of accurate electronic structure methods while retaining high accuracy has been a long-standing goal for quantum chemists. Traditional fragment embedding…
Calculations of the photonic band structure, transmission coefficients, and quality factors of various two-dimensional, periodic and aperiodic, dielectric photonic crystals by using the finite element method (FEM) are reported. The…
Relativistic study of xenotime, YPO$_4$, containing atoms thorium and uranium as point defects is performed in the framework of cluster model with using the compound-tunable embedding potential (CTEP) method proposed by us recently. The…
We propose a modification of the embedded-atom method-type potential aiming at reconciling simulated melting and ground-state properties of metals by means of classical molecular dynamics. Considering titanium, magnesium, gold, and platinum…
A combined experimental and numerical study on the variation of the elastic properties of defective single-crystal diamond is presented for the first time, by comparing nano-indentation measurements on MeV-ion-implanted samples with…
Cylindrical re-entrant cavities are unique three-dimensional structures that resonate with their electric and magnetic fields in separate parts of the cavity. To further understand these devices, we undertake rigorous analysis of the…
Compared to common density functionals, ab initio wave function methods can provide greater reliability and accuracy, which could prove useful when modeling adsorbates or defects of otherwise periodic systems. However, the breaking of…
In the present work we detail how the many-body potential energy landscape of interatomic potentials for carbon can be explored by utilising the nested sampling algorithm, allowing the calculation of their pressure-temperature phase diagram…
High-entropy alloys (HEAs) exhibit exceptional properties arising from a combination of thermodynamic, kinetic and structural factors and have found applications in numerous fields such as aerospace, energy, chemical industries, hydrogen…
A set of Modified Embedded Atom Method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. Previously published MEAM…
A recently published correlated electron pseudopotentials (CEPPs) method has been adapted for application to the 3d-transition metals, and to include relativistic effects. New CEPPs are reported for the atoms Sc$-$Fe, constructed from…