4.8 Article

Multistate Density Functional Theory of Excited States

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Chemistry, Physical

Block-Localized Excitation for Excimer Complex and Diabatic Coupling

Peng Bao et al.

Summary: The BLE method optimizes block-localized orbitals to construct valence bond-like, diabatic excited configurations in a molecular complex, taking into account interactions while avoiding optimization collapse. It can be used efficiently to treat intermolecular interactions in excited states with a minimal active space.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)

Article Chemistry, Physical

Generalization of Block-Localized Wave Function for Constrained Optimization of Excited Determinants

Adam Grofe et al.

Summary: The generalized block-localized orbital (GBLO) method described in this article offers insights on chemical bonding and intermolecular interactions through constrained orbitals. It allows for convenient optimization tailored by specific constraints, significantly reducing computational errors.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)

Article Chemistry, Physical

Orbital optimization in nonorthogonal multiconfigurational self-consistent field applied to the study of conical intersections and avoided crossings

Andrew D. Mahler et al.

Summary: Nonorthogonal approaches to electronic structure methods are gaining renewed attention due to the potential of new forms of nonorthogonal wavefunction Ansatze to overcome computational bottlenecks associated with orthogonal-based methods. The efficiency of nonorthogonal configuration interaction is determined by the basis in which it is performed, highlighting the importance of selecting suitable determinant basis functions. Optimizing basis determinants from an arbitrarily constructed initial set can help address issues such as exponential scaling of determinant space and potential linear dependencies in the basis.

JOURNAL OF CHEMICAL PHYSICS (2021)

Article Chemistry, Physical

Dynamic-then-Static Approach for Core Excitations of Open-Shell Molecules

Ruoqi Zhao et al.

Summary: Delta self-consistent-field methods are widely used in studies of electronically excited states, but often suffer from spin contamination. This study presents a general approach using MSDFT to handle spin-coupling interactions in open-shell molecules, providing effective combination of DFT and wave function theory for efficiency and accuracy in core excitations. Experiments showed excellent agreement with the proposed method, demonstrating its effectiveness in avoiding double counting of correlation effects.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2021)

Article Chemistry, Physical

Minimal-active-space multistate density functional theory for excitation energy involving local and charge transfer states

Ruoqi Zhao et al.

Summary: The study introduces a multistate density functional theory utilizing a minimum active space to determine charge transfer and local excited states of bimolecular complexes. The method shows good performance in describing covalent and CT excited states, and has potential applications in dynamic simulations.

NPJ COMPUTATIONAL MATERIALS (2021)

Article Chemistry, Physical

Diabatic States at Construction (DAC) through Generalized Singular Value Decomposition

Meiyi Liu et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2018)

Article Chemistry, Physical

Spin-Multiplet Components and Energy Splittings by Multistate Density Functional Theory

Adam Grofe et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2017)

Article Physics, Multidisciplinary

Direct Extraction of Excitation Energies from Ensemble Density-Functional Theory

Zeng-hui Yang et al.

PHYSICAL REVIEW LETTERS (2017)

Article Physics, Multidisciplinary

Hartree and Exchange in Ensemble Density Functional Theory: Avoiding the Nonuniqueness Disaster

Tim Gould et al.

PHYSICAL REVIEW LETTERS (2017)

Article Chemistry, Physical

Beyond Kohn Sham Approximation: Hybrid Multistate Wave Function and Density Functional Theory

Jiali Gao et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2016)

Article Chemistry, Physical

Multistate Density Functional Theory for Effective Diabatic Electronic Coupling

Haisheng Ren et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2016)

Article Chemistry, Physical

Mutual neutralization in collisions of Li+ and F-

S. M. Nkambule et al.

CHEMICAL PHYSICS (2015)

Article Physics, Multidisciplinary

Density functional theory: Its origins, rise to prominence, and future

R. O. Jones

REVIEWS OF MODERN PHYSICS (2015)

Article Chemistry, Physical

Perspective: Fifty years of density-functional theory in chemical physics

Axel D. Becke

JOURNAL OF CHEMICAL PHYSICS (2014)

Review Chemistry, Multidisciplinary

Constrained Density Functional Theory

Benjamin Kaduk et al.

CHEMICAL REVIEWS (2012)

Review Chemistry, Physical

Spin in density-functional theory

Christoph R. Jacob et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2012)