Related papers: Density-gradient-corrected embedded atom method

We integrate the all-electron electronic structure code FHI-aims into the general ChemShell package for solid-state embedding (QM/MM) calculations. A major undertaking in this integration is the implementation of pseudopotential…

Energy-based models for discrete domains, such as graphs, explicitly capture relative likelihoods, naturally enabling composable probabilistic inference tasks like conditional generation or enforcing constraints at test-time. However,…

A general procedure for the optimization of atomic density-fitting basis functions is designed with the balance between accuracy and numerical stability in mind. Given one-electron wavefunctions and energies, weights are assigned to the…

Full 3D inversion of time-domain Airborne ElectroMagnetic (AEM) data requires specialists' expertise and a tremendous amount of computational resources, not readily available to everyone. Consequently, quasi-2D/3D inversion methods are…

Approximations to the exact density functional for the exchange-correlation energy of a many-electron ground state can be constructed by satisfying constraints that are universal, i.e., valid for all electron densities. Gedanken densities…

In realistic nanoelectronics, disordered impurities/defects are inevitable and play important roles in electron transport. However, due to the lack of effective quantum transport method to do disorder average, the important effects of…

The large-$Z$ asymptotic expansion of atomic energies has been useful in determining exact conditions for corrections to the local density approximation in density functional theory. The correction for exchange is fit well with a leading $Z…

Electronic structure calculation of atoms and molecules, in the past few decades has largely been dominated by density functional methods. This is primarily due to the fact that this can account for electron correlation effects in a…

The virtual element method (VEM) is a stabilized Galerkin method that is robust and accurate on general polygonal meshes. This feature makes it an appealing candidate for simulations involving meshes with embedded interfaces and evolving…

Variational quantum algorithms are the centerpiece of modern quantum programming. These algorithms involve training parameterized quantum circuits using a classical co-processor, an approach adapted partly from classical machine learning.…

We present the results of a theoretical study of a four-level atomic system in vee + ladder configuration using a density matrix analysis. The absorption and dispersion profiles are derived for a weak probe field and for varying strengths…

We re-examine a non-Gaussian quantum error correction code designed to protect optical coherent-state qubits against errors due to an amplitude damping channel. We improve on a previous result [Phys. Rev. A 81, 062344 (2010)] by providing a…

Quantum computing has a potential to accelerate the data processing efficiency, especially in machine learning, by exploiting special features such as the quantum interference. The major challenge in this application is that, in general,…

Accurate quantum tomography is a vital tool in both fundamental and applied quantum science. It is a task that involves processing a noisy measurement record in order to construct a reliable estimate of an unknown quantum state, and is…

Deep potentials for molecular dynamics (MD) achieve first-principles accuracy at much lower computational cost. However, their use in large length- and time-scale simulations is limited by their lower speeds compared to analytical atomistic…

Since the initial discovery of quantum teleportation, it is devoted to transferring unknown quantum states from one party to another distant partner. However, in the scenarios of remote sensing, what people truly care about is the…

The development of semilocal models for the kinetic energy density (KED) is an important topic in density functional theory (DFT). This is especially true for subsystem DFT, where these models are necessary to construct the required…

We develop an enrichment wall-model within the spectral element method (SEM) framework for large-eddy simulations of wall-bounded flows. The method augments the polynomial solution in the wall-adjacent elements with an analytical…

In quantum physics, measurement error and disturbance were first naively thought to be simply constrained by the Heisenberg uncertainty relation. Later, more rigorous analysis showed that the error and disturbance satisfy more subtle…

Given that approximate quantum error-correcting (AQEC) codes have a potentially better performance than perfect quantum error correction codes, it is pertinent to quantify their performance. While quantum weight enumerators establish some…