Related papers: DLPNO-MP2 for Periodic Systems using Megacell Embe…
The relativistic precession model (RPM) is widely-considered as a benchmark framework to interpret quasi-periodic oscillations (QPOs), albeit several observational inconsistencies suggest that the model remains incomplete. The RPM ensures…
Correlation-driven phenomena in molecular periodic systems are challenging to predict computationally not only because such systems are periodically infinite but also because they are typically strongly correlated. Here we generalize the…
Stable, accurate, divergence-free simulation of magnetized supersonic turbulence is a severe test of numerical MHD schemes and has been surprisingly difficult to achieve due to the range of flow conditions present. Here we present a new,…
Alternative finite difference Weighted Essentially Non-Oscillatory (AFD-WENO) schemes allow us to very efficiently update hyperbolic systems even in complex geometries. Recent innovations in AFD-WENO methods allow us to treat hyperbolic…
Explicit high-order non-canonical symplectic particle-in-cell algorithms for classical particle-field systems governed by the Vlasov-Maxwell equations are developed. The algorithm conserves a discrete non-canonical symplectic structure…
Small noise can induce rare transitions between metastable states, which can be characterized by Maximum Likelihood Paths (MLPs). Nongradient systems contrast gradient systems in that MLP does not have to cross the separatrix at a saddle…
X-ray photoelectron spectroscopy (XPS) measures core-electron binding energies (CEBEs) to reveal element-specific insights into chemical environment and bonding. Accurate theoretical CEBE prediction aids XPS interpretation but requires…
We propose a class of weighted compact central (WCC) schemes for solving hyperbolic conservation laws. The linear version can be considered as a high-order extension of the central Lax-Friedrichs (LxF) scheme and the central conservation…
Semiempirical molecular orbital (SEMO) models based on the neglect of diatomic differential overlap (NDDO) approximation efficiently solve the self-consistent field equations by rather drastic approximations. The computational efficiency…
We provide a self-consistent electromagnetic theory of the coupling between dipole emitters and dissipative nanoresonators. The theory that relies on the concept of quasi-normal modes with complex frequencies provides an accurate…
Compared to the conventional metasurface design, machine learning-based methods have recently created an inspiring platform for an inverse realization of the metasurfaces. Here, we have used the Deep Neural Network (DNN) for the generation…
We report successful implementation of the time-dependent second-order many-body perturbation theory using optimized orthonormal orbital functions called time-dependent optimized second-order many-body perturbation theory [TD-OMP2] to reach…
In the framework of a multiscale modeling approach, we present a systematic study of a bipolar rectifying nanopore using a continuum and a particle simulation method. The common ground in the two methods is the application of the…
Satellite-derived measurements are negatively impacted by cloud cover and surface reflectivity. These biases must be discarded and significantly increase the amount of missing data within remote sensing images. This paper expands the…
Metasurfaces are extremely useful for controlling and manipulating electromagnetic waves. Full-wave numerical simulation is highly desired for their design and optimization, but it is notoriously difficult, even for two-dimensional…
The recently proposed natural orbital functional second-order M{\o}ller-Plesset (NOF-MP2) method is capableof achieving both dynamic and static correlation even for those systems with significant multiconfigurational character. We test its…
In this paper, we propose and analyze an additive domain decomposition method (DDM) for solving the high-frequency Helmholtz equation with the Sommerfeld radiation condition. In the proposed method, the computational domain is partitioned…
In this work we formulate and test a new procedure, the Multiscale Perturbation Method for Two-Phase Flows (MPM-2P), for the fast, accurate and naturally parallelizable numerical solution of two-phase, incompressible, immiscible…
Natural orbital functional theory is considered for systems with one or more unpaired electrons. An extension of the Piris natural orbital functional (PNOF) based on electron pairing approach is presented, specifically, we extend the…
We introduce an efficient method to construct optimal and system adaptive basis sets for use in electronic structure and quantum Monte Carlo calculations. The method is based on an embedding scheme in which a reference atom is singled out…