T1 energy gaps were calculated using both the TD-DFT andΔSCF approaches. The ΔSCF method ...
PROBLEM TO BE SOLVED: To reduce a storing capacity by removing element data that its own data can decide from other element data from two-dimensional discrete Fourier transfomration(DFT) matrix data so as to retain DFT matrix data from which this element data is removed.MORIKAWA MAKOTO...
Electric transport calculation by a non-equilibrium Green's function method Construction of maximally ...
class Relax_Driver { public: Relax_Driver(){}; ~Relax_Driver(){}; void relax_driver(ModuleESolver::ESolver *p_esolver); private: // mohan add 2021-01-28 // mohan moved this variable from electrons.h to relax_driver.h int istep = 0; double etot = 0; // new relaxation method Re...
&AUXILIARY_DENSITY_MATRIX_METHOD METHOD BASIS_PROJECTION ADMM_PURIFICATION_METHOD NONE EXCH_SCALING_...
void K_Vectors::set(const ModuleSymmetry::Symmetry &symm, const std::string &k_file_name, const int& nspin_in, const ModuleBase::Matrix3 &reciprocal_vec, const ModuleBase::Matrix3 &latvec) { ... this->nspin = nspin_in; if(this->nspin==4) this->nspin = 1;//zhengdy-soc ....
The construction of the measurement matrix based on DFT matrix and the quantization method are introduced in detail. In Section 3, an optimized method for the measurement matrix is analyzed and discussed. The theoretical analysis shows the advantage of the proposed parallel BCS scheme. In Section ...
8.A simplified frequency-domain implementation method for the transceiver of discrete Fourier transform spread generalized multi-carrier systems基于离散傅立叶变换扩频的广义多载波系统收发机频域简化实现方法 9.An Algorithm for Computing DCT Using Improved Arithmetic Fourier Transform离散余弦变换的改进的算术傅立...
This is obtained from the first column and the first row of the sample covariance matrix (SCM) after averaging along its diagonals. Then, the power spectrum of the correlation sequence is estimated using the discrete Fourier transform ... S Mohammadzadeh,V Nascimento,RD Lamare,... - 《Arxiv...
Using this methodology, it became possible to calculate partial charges and dipole moments. Boys and Bernardi proposed in cited reference CR6 a new direct difference method for the computation of molecular interaction energies with reduced errors. Hehre, Ditchfield, and Pople presented new basis ...