相关论文: Program LMTART for Electronic Structure Calculatio…

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…

The exact solution of Schrodinger equation for atoms, molecules and extended systems continues to be a "Holy Grail" problem that the entire field has been striving to solve since its inception. Recently, breakthroughs have been made in the…

An early-stage version of simulation package is developed for electronic structure calculation and dynamics of atom process in large-scale systems, particularly, nm-scale or 10nm-scale systems. We adopted the Extensible Markup Language…

We calculated the total energy of a semiconductor quantum dot which is defined by the trench gate method. In our calculation we used a recently developed energy functional called ``orbital-free energy functional". We compared the total…

ComDMFT is a parallel computational package designed to study the electronic structure of correlated quantum materials from first principles. Our approach is based on the combination of first-principles methods and dynamical mean field…

We introduce a novel quantum algorithm for the lattice Boltzmann method (LBM) based on the one-step simplified LBM. The structure of the algorithm allows for more flexibility in modelling different physics in contrast to earlier quantum…

In electronic structure theory, variational methods offer a valuable paradigm for approximating electronic ground states. However, for historical reasons, this principle is mostly restricted to model chemistries in pre-defined fixed basis…

In the article we outline the set of Matlab functions that enable the computation of elliptic Integrals and Jacobian elliptic functions for real arguments. Correctness, robustness, efficiency and accuracy of the functions are discussed in…

We consider the problem of mapping a logical quantum circuit onto a given hardware with limited two-qubit connectivity. We model this problem as an integer linear program, using a network flow formulation with binary variables that includes…

Methods exhibiting linear scaling with respect to the size of the system, so called O(N) methods, are an essential tool for the calculation of the electronic structure of large systems containing many atoms. They are based on algorithms…

We present a first numerical implementation of the Loop-Tree Duality (LTD) method for the direct numerical computation of multi-leg one-loop Feynman integrals. We discuss in detail the singular structure of the dual integrands and define a…

We refine the OrbNet model to accurately predict energy, forces, and other response properties for molecules using a graph neural-network architecture based on features from low-cost approximated quantum operators in the symmetry-adapted…

In this paper, we propose a numerical method for computing Hadamard finite-part integrals with an integral-power singularity at an endpoint, the part of the divergent integral which is finite as a limiting procedure. In the proposed method,…

We describe and discuss a solid state proposal for quantum computation with mobile spin qubits in one-dimensional systems, based on recent advances in spintronics. Static electric fields are used to implement a universal set of quantum…

We present a new efficient algortithm for construction of linear latent structure (LLS) models. This algorithm reduces a problem of estimation of model parameters to a sequence of problems of linear algebra, which assures a low…

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…

In this work, we propose a new estimation method of a Structural Equation Model. Our method is based on the EM likelihood-maximization algorithm. We show that this method provides estimators, not only of the coefficients of the model, but…

aITALC, a new tool for automating loop calculations in high energy physics, is described. The package creates Fortran code for two-fermion scattering processes automatically, starting from the generation and analysis of the Feynman graphs.…

A simple approximation within the framework of the hybrid methods for the calculation of the electronic structure of solids is presented. By considering only the diagonal elements of the perturbation operator (Hartree-Fock exchange minus…

Pulay's Residual Metric Minimization (RMM) method is one of the standard techniques for achieving self consistency in ab initio electronic structure calculations. We describe a reformulation of Pulay's RMM which guarantees reduction of the…