相关论文: Program LMTART for Electronic Structure Calculatio…

The $GW$ approach of many-body perturbation theory (MBPT) has become a common tool for calculating the electronic structure of materials. However, with increasing number of published results, discrepancies between the values obtained by…

The subject of this paper is the technology (the "how") of constructing machine-learning interatomic potentials, rather than science (the "what" and "why") of atomistic simulations using machine-learning potentials. Namely, we illustrate…

We present an efficient scheme for accurate electronic structure interpolations based on the systematically improvable optimized atomic orbitals. The atomic orbitals are generated by minimizing the spillage value between the atomic basis…

We have developed an efficient computational scheme utilizing the real-space finite-difference formalism and the projector augmented-wave (PAW) method to perform precise first-principles electronic-structure simulations based on the density…

We present a Mathematica program package MagneticTB, which can generate the tight-binding model for arbitrary magnetic space group. The only input parameters in MagneticTB are the (magnetic) space group number and the orbital information in…

Accurate electronic structure calculations might be one of the most anticipated applications of quantum computing.The recent landscape of quantum simulations within the Hartree-Fock approximation raises the prospect of substantial theory…

We present a new program package for calculating one-loop Feynman integrals, based on a new method avoiding Feynman parametrization and the contraction due to Passarino and Veltman. The package is calculating one-, two- and three-point…

We present a computer code that analytically evaluates the matrix elements of the microscopic nuclear Hamiltonian and unity operator between Slater determinants of displaced gaussian single particle orbits. Such matrix elements appear in…

We present M-SPARC: MATLAB-Simulation Package for Ab-initio Real-space Calculations. It can perform pseudopotential spin-polarized and unpolarized Kohn-Sham Density Functional Theory (DFT) simulations for isolated systems such as molecules…

Here we describe the development of the MALTS software which is a generalised tool that simulates Lorentz Transmission Electron Microscopy (LTEM) contrast of thin magnetic nanostructures. Complex magnetic nanostructures typically have…

We introduce a computational framework leveraging universal machine learning interatomic potentials (MLIPs) to dramatically accelerate the calculation of photoluminescence (PL) spectra of atomic or molecular emitters with ab initio…

We present a general method of constructing \textit{in-situ} pseodopotentials from first principles, all-electron, full-potential electronic structure calculations of a solid. The method is applied to bcc Na, at equilibrium volume. The…

We theoretically demonstrate that the desired $p_{x,y}$-orbital honeycomb electron lattice can be readily realized by arranging CO molecules into a hexagonal lattice on Cu(111) surface with scanning tunneling microscopy (STM). The…

We present an efficient algorithm for calculating multiloop Feynman integrals perturbatively.

In this note I illustrate the program MINT, a FORTRAN program for Monte Carlo adaptive integration and generation of unweighted distributions.

Extended free energy Lagrangians are proposed for first principles molecular dynamics simulations at finite electronic temperatures for plane-wave pseudopotential and local orbital density matrix based calculations. Thanks to the extended…

Methods for calculating an electron density of a periodic crystal constructed using non-orthogonal localised orbitals are discussed. We demonstrate that an existing method based on the matrix expansion of the inverse of the overlap matrix…

We introduce a practical and efficient approach for calculating the all-electron full potential bandstructure in real space, employing a finite element basis. As an alternative to the k-space method, the method involves the self-consistent…

In the paper an approach is presented allowing to model quantum logic circuits by electronic gates for discrete spatially modulated electromagnetic signals. The designed circuitry is for modeling low scale quantum nets of general design and…

We present Integer Linear Programming (ILP) Modulo Theories (IMT). An IMT instance is an Integer Linear Programming instance, where some symbols have interpretations in background theories. In previous work, the IMT approach has been…