相关论文: kdotpy: $\mathbf{k}\cdot\mathbf{p}$ theory on a la…
The evolution of the computing landscape has resulted in the proliferation of diverse hardware architectures, with different flavors of GPUs and other compute accelerators becoming more widely available. To facilitate the efficient use of…
Molecular dynamics simulations play an increasingly important role in the rational design of (nano)-materials and in the study of biomacromolecules. However, generating input files and realistic starting coordinates for these simulations is…
A hallmark of the computational campaign in nuclear and particle physics is the lattice-gauge-theory program. It continues to enable theoretical predictions for a range of phenomena in nature from the underlying Standard Model. The…
We present Quantum MASALA, a compact package that implements different electronic structure methods in Python using the plane-wave basis. Within just 8100 lines of pure Python code, we have implemented Density Functional Theory (DFT),…
We present PyOECP, a Python-based flexible open-source software for estimating and modeling the complex permittivity obtained from the open-ended coaxial probe (OECP) technique. The transformation of the measured reflection coefficient to…
Artificial graphene consisting of honeycomb lattices other than the atomic layer of carbon has been shown to exhibit electronic properties similar to real graphene. Here, we reverse the argument to show that transport properties of real…
We describe a semi-empirical atomic basis Extended H\"uckel Theoretical (EHT) technique that can be used to calculate bulk bandstructure, surface density of states, electronic transmission and interfacial chemistry of various materials…
Several proposals for quantum computation utilize a lattice type architecture with qubits trapped by a periodic potential. For systems undergoing many body interactions described by the Bose-Hubbard Hamiltonian, the ground state of the…
Materials science and the study of the electronic properties of solids are a major field of interest in both physics and engineering. The starting point for all such calculations is single-electron, or non-interacting, band structure…
Quantum simulators employing cold atoms are among the most promising approaches to tackle quantum many-body problems. Nanophotonic structures are widely employed to engineer the bandstructure of light and are thus investigated as a means to…
Quantum embedding theories are promising approaches to investigate strongly-correlated electronic states of active regions of large-scale molecular or condensed systems. Notable examples are spin defects in semiconductors and insulators. We…
We extend previous work applying elementary matrix mechanics to one-dimensional periodic arrays (to generate energy bands) to two-dimensional arrays. We generate band structures for the square lattice "2D Kronig-Penney model" (square…
A mechanism of superconductivity is proposed for the Kondo lattice which has semi-metallic conduction bands with electron and hole Fermi surfaces. At high temperatures, the $f$ electron's localized spins/pseudospins are fluctuating between…
Using quantum systems to efficiently solve quantum chemistry problems is one of the long-sought applications of near-future quantum technologies. In a recent work, ultra-cold fermionic atoms have been proposed for these purposes by showing…
QAssemble is a pure-Python package for the quantum many-body problem. It implements various functional approaches, such as tight-binding, Hartree-Fock, and GW approximations within a unified object-oriented architecture. Each physical…
QMCPACK is an open source quantum Monte Carlo package for ab-initio electronic structure calculations. It supports calculations of metallic and insulating solids, molecules, atoms, and some model Hamiltonians. Implemented real space quantum…
It is widely anticipated that a large-scale quantum computer will offer an evermore accurate simulation of nature, opening the floodgates for exciting scientific breakthroughs and technological innovations. Here, we show a complete,…
Certain aspects of some unitary quantum systems are well-described by evolution via a non-Hermitian effective Hamiltonian, as in the Wigner-Weisskopf theory for spontaneous decay. Conversely, any non-Hermitian Hamiltonian evolution can be…
In this paper a multi-band envelope-function Hamiltonian for lattice-matched semiconductor heterostructures is derived from first-principles norm-conserving pseudopotentials. The theory is applicable to isovalent or heterovalent…
A Python program for calculating the metrics necessary to perform information-theory based symmetry classifications and quantifications of transmission electron diffraction spot patterns is introduced. It is the first of its kind, in that…