☆ 4.7 Article

Natural virtual orbitals for the GW method in the random-phase approximation and beyond

JOURNAL OF CHEMICAL PHYSICS (2023)

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

NMR Coupling Constants Based on the Bethe-Salpeter Equation in the GW Approximation

Yannick J. Franzke et al.

Summary: The study introduces the extension of the Green's function GW method and the Bethe-Salpeter equation (BSE) to molecular response properties, discussing both one-component and two-component formalisms to accurately study heavy-element systems. The methodology efficiently utilizes conventional central processing units (CPUs) and modern graphics processing units (GPUs) for calculations involving thousands of basis functions, showing the importance of Hartree-Fock exchange in providing a reliable starting point for GW quasi-particle energy calculations. The improved results for NMR coupling constants are achieved through the admixture of Kohn-Sham correlation kernel, leading to remarkable outcomes when combined with other methods like the eigenvalue-only self-consistent variant (evGW) and Becke's half and half functional (BH&HLYP).

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2022)

添加到收藏夹

Article Chemistry, Physical

Assessing MP2 frozen natural orbitals in relativistic correlated electronic structure calculations

Xiang Yuan et al.

Summary: This paper presents the implementation of a module for generating natural orbitals (NOs) for correlated wavefunctions, particularly the second order Moller-Plesset perturbation frozen natural orbitals (MP2FNOs), as part of a novel implementation of relativistic coupled cluster theory. The study finds that MP2FNOs accelerate the convergence of correlation energy uniformly across the Periodic Table and reliable estimates for energy and molecular properties can be obtained by truncating the virtual molecular orbital spaces to about half their original size.

JOURNAL OF CHEMICAL PHYSICS (2022)

添加到收藏夹

Article Chemistry, Physical

Efficient Calculation of Magnetic Circular Dichroism Spectra Using Spin-Noncollinear Linear-Response Time-Dependent Density Functional Theory in Finite Magnetic Fields

Ansgar Pausch et al.

Summary: This paper presents a method and implementation for calculating excited states in finite magnetic fields within the framework of spin-noncollinear linear-response time-dependent density functional theory. By using London atomic orbitals and the TURBONIOLE package, efficient investigations of excited states of large molecular systems can be conducted.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2022)

添加到收藏夹

Article Chemistry, Physical

Linear Response of Current-Dependent Density Functional Approximations in Magnetic Fields

Ansgar Pausch et al.

Summary: The letter outlines the steps and derivations necessary to apply density functional approximations that depend on the current and kinetic energy density within linear-response methods. It also discusses the necessary exchange-correlation kernel and its implications for systems in strong external magnetic fields and with strong spin-orbit coupling. An application to calculating excited states of small molecules in strong external magnetic fields using linear-response time-dependent current density functional theory is presented as well.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2022)

添加到收藏夹

Article Chemistry, Physical

Vertex effects in describing the ionization energies of the first-row transition-metal monoxide molecules

Yanyong Wang et al.

Summary: The GW approximation, the simplest approximation in Hedin's many-body perturbation theory, is improved by incorporating vertex corrections using the G0W0 & UGamma;0(1) scheme. Benchmark calculations on a set of transition-metal monoxides show good agreement with experimental data, with a mean absolute error of 0.13 eV. Further analysis reveals the optimal amount of exact exchange in the calculations and highlights the difficulties in energy separations between certain states.

JOURNAL OF CHEMICAL PHYSICS (2022)

添加到收藏夹

Article Chemistry, Physical

A local hybrid exchange functional approximation from first principles

Christof Holzer et al.

Summary: This study designed a local hybrid functional without relying on benchmark data but constructed it in a more ab initio manner following the principles of modern meta-generalized gradient approximations and considering theoretical constraints. The new exchange functional showed robust performance in various properties, but lost some ground in NMR shifts.

JOURNAL OF CHEMICAL PHYSICS (2022)

添加到收藏夹

Article Chemistry, Multidisciplinary

The GW Miracle in Many-Body Perturbation Theory for the Ionization Potential of Molecules

Fabien Bruneval et al.

Summary: This study systematically evaluates the quality of several perturbation theories against high-level quantum chemistry methods, finding GW to be the most accurate approximation for ionization potentials. Attempts to improve upon GW by adding more diagrams were mostly unsuccessful, with only the inclusion of a GW density-matrix showing positive impact. Additionally, using an improved hybrid functional for the non-interacting Green's function further enhanced the accuracy of the simplest GW approximation.

FRONTIERS IN CHEMISTRY (2021)

添加到收藏夹

Article Chemistry, Multidisciplinary

The GW/BSE Method in Magnetic Fields

Christof Holzer et al.

Summary: The GW approximation and the Bethe-Salpeter equation have been successfully implemented in the Turbomole program package for computations of molecular systems in a strong magnetic field. Complex-valued London orbitals are used as basis functions to ensure gauge-invariant computational results. Benchmarking against triplet excitation energies of 36 small to medium-sized molecules validated the accuracy of the implementation. Additionally, the tetracene molecule exhibits a dramatic color change from orange to green when subjected to magnetic fields ranging from 0 to 9,000 T perpendicular to the molecular plane.

FRONTIERS IN CHEMISTRY (2021)

添加到收藏夹

Article Chemistry, Physical

Cubic-Scaling All-Electron GW Calculations with a Separable Density-Fitting Space-Time Approach

Ivan Duchemin et al.

Summary: The study presents an implementation of the GW space-time approach for cubic-scaling all-electron calculations with standard Gaussian basis sets without localization or sparsity considerations. The method is benchmarked on large molecular sets and demonstrates scaling properties on a family of defected hexagonal boron-nitride flakes.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)

添加到收藏夹

Article Chemistry, Physical

Assessing the Accuracy of Local Hybrid Density Functional Approximations for Molecular Response Properties

Christof Holzer et al.

Summary: This paper presents a comprehensive overview of the performance of local hybrid functionals for various molecular properties and discusses the generalization of kinetic energy and excitation energies. Different ansatze for local mixing functions are compared, with a modified version of the PSTS functional showing consistent improvement. The study highlights the importance of choosing the best local mixing function based on the specific property and molecular class being studied.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)

添加到收藏夹

Article Chemistry, Physical

Basis set truncation corrections for improved frozen natural orbital CCSD(T) energies

Peter R. Nagy et al.

Summary: Various approaches are proposed and assessed to reduce the frozen natural orbital (FNO) truncation error in the CCSD(T) energies, with one extending the diagrammatic energy decomposition method to correct the particle-particle ladder (PPL) term. The linear extrapolation of FNO-CCSD(T) energies based on second-order MP2 energies provides the best correlation energies but lacks systematic error compensation for looser FNO thresholds. Insights are gained from a diagrammatic and spin-component decomposition analysis, and promising size-consistent variants of the PPL and LE FNO corrections are introduced for further applications in local correlation methods.

MOLECULAR PHYSICS (2021)

添加到收藏夹

Article Chemistry, Physical

Extension of frozen natural orbital approximation to open-shell references: Theory, implementation, and application to single-molecule magnets

Pavel Pokhilko et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

添加到收藏夹

Article Chemistry, Physical

Robust Analytic-Continuation Approach to Many-Body GW Calculations

Ivan Duchemin et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)

添加到收藏夹

Article Chemistry, Physical

TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations

Sree Ganesh Balasubramani et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

添加到收藏夹

Article Chemistry, Physical

Quasirelativistic two-component core excitations and polarisabilities from a damped-response formulation of the Bethe-Salpeter equation

Max Kehry et al.

MOLECULAR PHYSICS (2020)

添加到收藏夹

Article Chemistry, Physical

The Bethe-Salpeter Equation Formalism: From Physics to Chemistry

Xavier Blase et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2020)

添加到收藏夹

Article Chemistry, Physical

Ionized, electron-attached, and excited states of molecular systems with spin-orbit coupling: Two-component GW and Bethe-Salpeter implementations

Christof Holzer et al.

JOURNAL OF CHEMICAL PHYSICS (2019)

添加到收藏夹

Article Chemistry, Physical

Vertex Corrections to the Polarizability Do Not Improve the GW Approximation for the Ionization Potential of Molecules

Alan M. Lewis et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)

添加到收藏夹

Article Chemistry, Physical

GW quasiparticle energies of atoms in strong magnetic fields

Christof Holzer et al.

JOURNAL OF CHEMICAL PHYSICS (2019)

添加到收藏夹

Correction Chemistry, Physical

GW quasiparticle energies of atoms in strong magnetic fields (vol 150, 214112, 2019)

Christof Holzer et al.

JOURNAL OF CHEMICAL PHYSICS (2019)

添加到收藏夹

Article Chemistry, Physical

Low-Scaling Self-Consistent Minimization of a Density Matrix Based Random Phase Approximation Method in the Atomic Orbital Space

Daniel Graf et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)

添加到收藏夹

Article Chemistry, Physical

RPA natural orbitals and their application to post-Hartree-Fock electronic structure methods

Benjamin Ramberger et al.

JOURNAL OF CHEMICAL PHYSICS (2019)

添加到收藏夹

Article Chemistry, Physical

Perspective: Theory of quantum transport in molecular junctions

Michael Thoss et al.

JOURNAL OF CHEMICAL PHYSICS (2018)

添加到收藏夹

Article Chemistry, Physical

Communication: Exact analytical derivatives for the domain-based local pair natural orbital MP2 method (DLPNO-MP2)

Peter Pinski et al.

JOURNAL OF CHEMICAL PHYSICS (2018)

添加到收藏夹

Article Chemistry, Physical

On the Relation between Equation-of-Motion Coupled-Cluster Theory and the GW Approximation

Malte F. Lange et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)

添加到收藏夹

Article Chemistry, Physical

Communication: A hybrid Bethe-Salpeter/time-dependent density-functional-theory approach for excitation energies

Christof Holzer et al.

JOURNAL OF CHEMICAL PHYSICS (2018)

添加到收藏夹

Article Chemistry, Multidisciplinary

Implementation of the Bethe-Salpeter Equation in the TURBOMOLE Program

Katharina Krause et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2017)

添加到收藏夹

Article Chemistry, Physical

GW Vertex Corrected Calculations for Molecular Systems

Emanuele Maggio et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)

添加到收藏夹

Article Chemistry, Physical

Frozen Virtual Natural Orbitals for Coupled-Cluster Linear-Response Theory

Ashutosh Kumar et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2017)

添加到收藏夹

Article Physics, Multidisciplinary

Helium Atom Excitations by the GW and Bethe-Salpeter Many-Body Formalism

Jing Li et al.

PHYSICAL REVIEW LETTERS (2017)

添加到收藏夹

Article Chemistry, Physical

Natural transition orbitals for the calculation of correlation and excitation energies

Sebastian Hoefener et al.

CHEMICAL PHYSICS LETTERS (2017)

添加到收藏夹

Article Chemistry, Physical

Optimized virtual orbital subspace for faster GW calculations in localized basis

Fabien Bruneval

JOURNAL OF CHEMICAL PHYSICS (2016)

添加到收藏夹

Article Chemistry, Physical

Evaluating the GW Approximation with CCSD(T) for Charged Excitations Across the Oligoacenes

Tonatiuh Rangel et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)

添加到收藏夹

Article Chemistry, Physical

Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules III: A Benchmark of GW Methods

Joseph W. Knight et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)

添加到收藏夹

Article Chemistry, Physical

A systematic benchmark of the ab initio Bethe-Salpeter equation approach for low-lying optical excitations of small organic molecules

Fabien Bruneval et al.

JOURNAL OF CHEMICAL PHYSICS (2015)

添加到收藏夹

Article Chemistry, Physical

Large Scale GW Calculations

Marco Govoni et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)

添加到收藏夹

Article Chemistry, Physical

GW100: Benchmarking G0W0 for Molecular Systems

Michiel J. van Setten et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)

添加到收藏夹

Article Chemistry, Physical

Coupled-cluster reference values for the GW27 and GW100 test sets for the assessment of GW methods

Katharina Krause et al.

MOLECULAR PHYSICS (2015)

添加到收藏夹

Article Chemistry, Physical

Communication: Two-component ring-coupled-cluster computation of the correlation energy in the random-phase approximation

Katharina Krause et al.

JOURNAL OF CHEMICAL PHYSICS (2013)

添加到收藏夹

Article Chemistry, Physical

An efficient linear-scaling CCSD(T) method based on local natural orbitals

Zoltan Rolik et al.

JOURNAL OF CHEMICAL PHYSICS (2013)

添加到收藏夹

Article Chemistry, Physical

Accurate Noncovalent Interaction Energies Using Truncated Basis Sets Based on Frozen Natural Orbitals

A. Eugene DePrince et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)

添加到收藏夹

Article Chemistry, Physical

Benchmarking the Starting Points of the GW Approximation for Molecules

Fabien Bruneval et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)

添加到收藏夹

Article Chemistry, Physical

The GW-Method for Quantum Chemistry Applications: Theory and Implementation

M. J. van Setten et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)

添加到收藏夹

Article Chemistry, Physical

Accuracy and Efficiency of Coupled-Cluster Theory Using Density Fitting/Cholesky Decomposition, Frozen Natural Orbitals, and a t1-Transformed Hamiltonian

A. Eugene DePrince et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)

添加到收藏夹

Article Chemistry, Physical

A general-order local coupled-cluster method based on the cluster-in-molecule approach

Zoltan Rolik et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

添加到收藏夹

Article Chemistry, Physical

Natural Orbitals for Wave Function Based Correlated Calculations Using a Plane Wave Basis Set

Andreas Grueneis et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)

添加到收藏夹

Article Chemistry, Physical

Frozen natural orbitals for ionized states within equation-of-motion coupled-cluster formalism

Arie Landau et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

添加到收藏夹

Article Chemistry, Physical

Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections

Jeng-Da Chai et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)

添加到收藏夹

Article Chemistry, Physical

Optimized accurate auxiliary basis sets for RI-MP2 and RI-CC2 calculations for the atoms Rb to Rn

Arnim Hellweg et al.

THEORETICAL CHEMISTRY ACCOUNTS (2007)

添加到收藏夹

Article Chemistry, Physical

Nonequilibrium GW approach to quantum transport in nano-scale contacts

Kristian S. Thygesen et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

添加到收藏夹

Article Materials Science, Multidisciplinary

Ab initio GW electron-electron interaction effects in quantum transport

Pierre Darancet et al.

PHYSICAL REVIEW B (2007)

添加到收藏夹

Article Chemistry, Physical

Optimized virtual orbitals for correlated calculations:: Towards large scale CCSD(T) calculations of molecular dipole moments and polarizabilities

Michal Pitonak et al.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2006)

添加到收藏夹

Article Physics, Multidisciplinary

Quasiparticle self-consistent GW theory

M. van Schilfgaarde et al.

PHYSICAL REVIEW LETTERS (2006)

添加到收藏夹

Article Chemistry, Physical

Distributed memory parallel implementation of energies and gradients for second-order Moller-Plesset perturbation theory with the resolution-of-the-identity approximation

C Hättig et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)

添加到收藏夹

Article Chemistry, Physical

Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy

F Weigend et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)

添加到收藏夹

Article Chemistry, Physical

Scaled opposite-spin second order Moller-Plesset correlation energy: An economical electronic structure method

YS Jung et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

添加到收藏夹

Article Chemistry, Physical

Natural transition orbitals

RL Martin

JOURNAL OF CHEMICAL PHYSICS (2003)

添加到收藏夹

© Peeref 2019-2024. All rights reserved.