Related papers: Transcorrelated Theory with Pseudopotentials
The reduced-density-matrix method is an promising candidate for the next generation electronic structure calculation method; it is equivalent to solve the Schr\"odinger equation for the ground state. The number of variables is the same as a…
Local-spin-density functional calculations may be affected by severe errors when applied to the study of magnetic and strongly-correlated materials. Some of these faults can be traced back to the presence of the spurious self-interaction in…
[New and updated results were published in Nature Chemistry, doi:10.1038/s41557-020-0544-y.] The electronic Schr\"odinger equation describes fundamental properties of molecules and materials, but can only be solved analytically for the…
In order to explore the effects of high levels of electron correlation on the real-time coupled cluster formalism and algorithmic behavior, we introduce a time-dependent implementation of the CC3 singles, doubles and approximate triples…
Computationally efficient and accurate quantum mechanical approximations to solve the many-electron Schr\"odinger equation are at the heart of computational materials science. In that respect the coupled cluster hierarchy of methods plays a…
The CP tensor decomposition is a low-rank approximation of a tensor. We present a distributed-memory parallel algorithm and implementation of an alternating optimization method for computing a CP decomposition of dense tensor data that can…
A transferable tight-binding potential has been constructed for heteroatomic systems containing carbon and hydrogen. The electronic degree of freedom is treated explicitly in this potential using a small set of transferable parameters which…
Early work established convergence of the principal component estimators of the factors and loadings up to a rotation for large dimensional approximate factor models with weak factors in that the factor loading $\Lambda^{(0)}$ scales…
Highly accurate experimental structure factors of silicon are available in the literature, and these provide the ideal test for any \emph{ab initio} method for the construction of the all-electron charge density. In a recent paper [J. R.…
We develop a method to design tunable quasiperiodic structures of particles suspended in a fluid by controlling standing acoustic waves. One application of our results is to ultrasound directed self-assembly, which allows fabricating…
The lack of inversion symmetry in semiconducting transition metal dichalcogenide monolayers (TMDMs) enables a considerable molecular-level intrinsic piezoelectricity, which opens prospects for atomically-thin piezotronics and…
Local pseudopotential (LPP) is an important component of the orbital free density functional theory (OF-DFT), which is a promising large scale simulation method that can still maintain information of electron state in materials. Up to date,…
We present recent theoretical results on superconductivity in correlated-electron systems, especially in the two-dimensional Hubbard model and the three-band d-p model. The mechanism of superconductivity in high-temperature superconductors…
In this paper, we propose a general scheme to realize chiral TSCs through the "twistronics". Suppose we have a $D_n$-symmetric monolayer superconductor, which carries non-topological SC with pairing angular momentum $L=n/2$. Here we propose…
Time crystals (TCs) are many-body systems displaying spontaneous breaking of time translation symmetry. Here, we demonstrate a TC using driven-dissipative condensates of microcavity exciton-polaritons, spontaneously formed from an…
The impact of applying state-of-the-art tensor factorization techniques to modern nuclear Hamiltonians derived from chiral effective field theory is investigated. Subsequently, the error induced by the tensor decomposition of the input…
In this paper, we develop an accurate and efficient framework for computing subwavelength guided modes in high-contrast periodic media with line defects, based on a tight-binding approximation. The physical problem is formulated as an…
The polarization decomposition of arbitrary binary-input memoryless channels (BMCs) is studied in this work. By introducing the polarization factor (PF), defined in terms of the conditional entropy of the channel output under various input…
In this article, we report a fully ab initio variational Monte Carlo study of the linear, and periodic chain of Hydrogen atoms, a prototype system providing the simplest example of strong electronic correlation in low dimensions. In…
We propose a pseudopotential for the electron-electron Coulomb interaction to improve the efficiency of many-body electronic structure calculations. The pseudopotential accurately replicates the scattering properties of the Coulomb…