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Comparing Hubbard parameters from linear-response theory and a Hartree-Fock-b...

B2FIND2026-05-02 收录

强关联系统模拟

Hubbard参数计算

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https://b2find.eudat.eu/dataset/11cbc568-58b8-5dc7-8b75-57344f935c01 数据链接链接失效反馈

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<p>Density-functional theory with on-site U and inter-site V Hubbard corrections (DFT+U+V) is widely used to predict properties of transition-metal and rare-earth...

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强关联系统模拟

parquet方程求解

Victory, i.e. vienna computational tool depository, is a collection of numerical tools for solving the parquet equations for the Hubbard model and similar many body problems. In the current release, w

NIAID Data Ecosystem90

Implementation of the SU(2) Hamiltonian symmetry for the DMRG algorithm

强关联系统模拟

密度矩阵重整化群算法

Abstract In the Density Matrix Renormalization Group (DMRG) algorithm (White, 1992, 1993) [1,2], Hamiltonian symmetries play an important rôle. Using symmetries, the matrix representation of the Ham

NIAID Data Ecosystem50

Multiconfigurational Self-Consistent Field Theory with Density Matrix Embedding: The Localized Active Space Self-Consistent Field Method

量子化学计算

强关联系统模拟

Density matrix embedding theory (DMET) is a fully quantum-mechanical embedding method which shows great promise as a method of defeating the inherent exponential cost scaling of multiconfigurational w

Figshare2019-02-04 更新40

Data supporting Figure 5 of "Simple Fermionic backflow states via a systematically improvable tensor decomposition"

强关联系统模拟

量子化学计算

Ground state energies for the 6x6 hydrogen lattice in the STO-6G basis set at different interatomic distances obtained by the following methods:variational Monte Carlo (VMC) with the CPD backflow ansa

DataCite Commons2025-03-04 更新60

HP – A code for the calculation of Hubbard parameters using density-functional perturbation theory

Hubbard参数计算

电池材料电子结构计算

We introduce HP, an implementation of density-functional perturbation theory, designed to compute Hubbard parameters (on-site U and inter-site V) in the framework of DFT+U and DFT+U+V. The code does n

NIAID Data Ecosystem50

Comparing Hubbard parameters from linear-response theory and a Hartree-Fock-b...

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