相关论文: VASP2KP: kp models and Lande g-factors from ab ini…

The $\mathbf{k}\cdot\mathbf{p}$ method, combined with group theory, is an efficient approach to obtain the low energy effective Hamiltonians of crystalline materials. Although the Hamiltonian coefficients are written as matrix elements of…

We propose an efficient algorithm to construct $\boldsymbol{k}\cdot \boldsymbol{p}$ effective Hamiltonians, which is much faster than the previously proposed algorithms. This algorithm is implemented in MagneticKP package. The package…

In the band theory, first-principles calculations, the tight-binding method and the effective $k\cdot p$ model are usually employed to investigate the electronic structure of condensed matters. The effective $k\cdot p$ model has a compact…

A degenerate perturbation $k\cdot p$ approach for effective mass calculations is implemented in the all-electron density functional theory (DFT) package WIEN2k. The accuracy is tested on major group IVA, IIIA-VA, and IIB-VIA semiconductor…

Density-functional-theory (DFT) simulations with the Vienna Ab initio Simulation Package (VASP) are indispensable in computational materials science but often require extensive manual setup, monitoring, and postprocessing. Here, we…

In this work we derive a ready-to-use symmetry invariant expansion of the full-zone 30-band k.p Hamiltonian for the Td point group. In order to find respective parameters, the band structures of III-V materials were calculated within a…

The $k\cdot p$ effective Hamiltonians have been widely applied to predict a large variety of phenomena in condensed matter systems. Currently, the popular way to construct a $k\cdot p$ Hamiltonian is in a case-by-case manner, which…

Geometric methods have useful application for solving problems in a range of quantum information disciplines, including the synthesis of time-optimal unitaries in quantum control. In particular, the use of Cartan decompositions to solve…

We have proposed a fully quantum approach to non-perturbatively calculate the spin-split Landau levels and g-factor of various spin-orbit coupled solids, based on the k.p theory in the matrix mechanics representation. The new method…

We present $\mathbf{k}\cdotp\mathbf{p}$ Hamiltonians parametrised by {\it ab initio} density functional theory calculations to describe the dispersion of the valence and conduction bands at their extrema (the $K$, $Q$, $\Gamma$, and $M$…

The direct simulation Monte Carlo (DSMC) method is widely used to describe rarefied gas flows. The DSMC method accounts for the transport and collisions of computational particles, resulting in higher computational costs in the continuum…

A computationally inexpensive k.p-based interpolation scheme is developed that can extend the eigenvalues and momentum matrix elements of a sparsely sampled k-point grid into a densely sampled one. Dense sampling, often required to…

We present the VASPKIT, a command-line program that aims at providing a powerful and user-friendly interface to perform high-throughput analysis of a variety of material properties from the raw data produced by the VASP code. It consists of…

We propose a new method to efficiently compute the entanglement entropy (EE) of quantum many-body systems. Our approach, called the incremental SWAP operator method , combines the simplicity of the SWAP operator used in projector quantum…

Ab initio determination of model Hamiltonian parameters for strongly correlated materials is a key issue in applying many-particle theoretical tools to real narrow-band materials. We propose a self-contained calculation scheme to construct,…

The randomized singular value decomposition (SVD) is a popular and effective algorithm for computing a near-best rank $k$ approximation of a matrix $A$ using matrix-vector products with standard Gaussian vectors. Here, we generalize the…

Creating macroscopic spatial superposition states is crucial for investigating matter-wave interferometry and advancing quantum sensor technology. Currently, two potential methods exist to achieve this objective. The first involves using…

Here we present a density matrix based KS inversion method formulated entirely within a Gaussian basis representation to optimize a KS potential matrix that reproduces a target electron density. Inverse Kohn-Sham (KS) density functional…

Despite a large corpus of recent work on scaling up Gaussian processes, a stubborn trade-off between computational speed, prediction and uncertainty quantification accuracy, and customizability persists. This is because the vast majority of…

Charge and energy transfer in biological and synthetic organic materials are strongly influenced by the coupling of electronic states to high-frequency underdamped vibrations under dephasing noise. Non-perturbative simulations of these…