May 8, 2012 · Owing to incorporation of DFT methods, DFVB provides an economic route to improving the accuracy of ab initio VB theory.

Jan 20, 2021 · Here we revisit the λ-DFVB method and present a new scheme based on natural orbital occupation numbers (NOONs) for parameter λ, named λ-DFVB (IS), to simplify the …

Mar 12, 2012 · A new ab initio valence bond method with density-functional-based correlation correction, so-called DFVB, is presented. In the DFVB method, the dynamic correlation energy …

To remove the DCE from the DFVB methods, this paper presents a new VB-based MRDFT method, named λ-DFVB, by utilizing the MC1H scheme. Different from the MC1H scheme, …

Apr 16, 2019 · To remove the DCE from the DFVB methods, this paper presents a new VB-based MRDFT method, named λ-DFVB, by utilizing the MC1H scheme. Different from the MC1H …

In the DFVB method, the dynamic correlation energy is taken into account by use of density correlation functional (s), while the static correlation energy is covered by the VBSCF wave …

Jan 27, 2024 · In the present paper, we propose a novel hybrid density functional VB method with multistate treatment, named λ-DFVB (MS), in which an effective Hamiltonian matrix is …

May 4, 2022 · In this paper, a hybrid density functional valence bond method based on unpaired electron density, called λ-DFVB (U), is presented, which is a combination of valence bond self …

Here we revisit the -DFVB method and present a new scheme based on natural orbital occupation numbers (NOONs) for parameter , named -DFVB(IS), to simplify the process of -DFVB …

Apr 2, 2012 · Tests of the DFVB method show that it is capable of providing high accuracy with relatively low computational cost by comparison to the currently existing post-VBSCF …