Multireference Perturbation Theory with Cholesky Decomposition for the Density Matrix Renormalization Group (Q37646323)

21 August 2017

Multireference Perturbation Theory with Cholesky Decomposition for the Density Matrix Renormalization Group (English)

1 reference

21 August 2017

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Cholesky decomposition

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Leon Freitag

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Stefan Knecht

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Markus Reiher

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Celestino Angeli

1 reference

21 August 2017

17 January 2017

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Journal of Chemical Theory and Computation

21 August 2017

1 reference

21 August 2017

1 reference

21 August 2017

1 reference

21 August 2017

451-459

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Molcas8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

21 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5312874

Accurate ab Initio Spin Densities

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5312874

Density functional theory for transition metals and transition metal chemistry

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5312874

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5312874

Matrix product operators, matrix product states, and ab initio density matrix renormalization group algorithms

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5312874

New Approaches for ab initio Calculations of Molecules with Strong Electron Correlation

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5312874

SparseMaps--A systematic infrastructure for reduced-scaling electronic structure methods. III. Linear-scaling multireference domain-based pair natural orbital N-electron valence perturbation theory

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5312874

A time-dependent formulation of multi-reference perturbation theory.

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5312874

Multiconfiguration self-consistent field and multireference configuration interaction methods and applications

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5312874

New electron correlation theories for transition metal chemistry

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5312874

The Delicate Balance of Static and Dynamic Electron Correlation

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5312874

The Density Matrix Renormalization Group in Quantum Chemistry

14 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5312874

Orbital entanglement and CASSCF analysis of the Ru-NO bond in a Ruthenium nitrosyl complex

14 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5312874

What zeroth-order Hamiltonian for CASPT2 adiabatic energetics of Fe(II)N(6) architectures?

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5312874

Pentacoordinate cobalt(III) thiolate and nitrosyl tropocoronand compounds

25 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5312874

Density-matrix algorithms for quantum renormalization groups.

25 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5312874

A Nonorthogonal State-Interaction Approach for Matrix Product State Wave Functions.

25 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5312874

A projected approximation to strongly contracted N-electron valence perturbation theory for DMRG wavefunctions.

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5312874

An integral-factorized implementation of the driven similarity renormalization group second-order multireference perturbation theory

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5312874

Spin-adapted matrix product states and operators

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5312874

N-Electron Valence State Perturbation Theory Based on a Density Matrix Renormalization Group Reference Function, with Applications to the Chromium Dimer and a Trimer Model of Poly(p-Phenylenevinylene).

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5312874

An efficient matrix product operator representation of the quantum chemical Hamiltonian

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5312874

Multireference Driven Similarity Renormalization Group: A Second-Order Perturbative Analysis

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5312874

Singlet-Triplet Gaps of Cobalt Nitrosyls: Insights from Tropocoronand Complexes

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5312874

Complete active space second-order perturbation theory with cumulant approximation for extended active-space wavefunction from density matrix renormalization group

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5312874

Communication: A flexible multi-reference perturbation theory by minimizing the Hylleraas functional with matrix product states

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5312874

Analytical gradients of complete active space self-consistent field energies using Cholesky decomposition: geometry optimization and spin-state energetics of a ruthenium nitrosyl complex

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5312874

Multireference configuration interaction theory using cumulant reconstruction with internal contraction of density matrix renormalization group wave function

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5312874

Spin states: discussion of an open problem

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5312874

Extended implementation of canonical transformation theory: parallelization and a new level-shifted condition

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5312874

Strongly contracted canonical transformation theory

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5312874

Binding of CO, NO, and O2 to heme by density functional and multireference ab initio calculations.

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5312874

Accurate ab initio density fitting for multiconfigurational self-consistent field methods

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5312874

Low-cost evaluation of the exchange Fock matrix from Cholesky and density fitting representations of the electron repulsion integrals

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5312874

Calibration of the n-electron valence state perturbation theory approach

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5312874

Coupled Cluster Method with Single and Double Excitations Tailored by Matrix Product State Wave Functions

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5312874

Automated Selection of Active Orbital Spaces

3 December 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5312874

Cholesky Decomposition-Based Multiconfiguration Second-Order Perturbation Theory (CD-CASPT2): Application to the Spin-State Energetics of CoIII(diiminato)(NPh)

3 December 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5312874

Can DFT Accurately Predict Spin Densities? Analysis of Discrepancies in Iron Nitrosyl Complexes

3 December 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5312874

Entanglement Measures for Single- and Multireference Correlation Effects

3 December 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5312874

Density matrix renormalization group with efficient dynamical electron correlation through range separation

3 December 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5312874

Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation

3 December 2018

1 reference

12 December 2020

Density matrix formulation for quantum renormalization groups

1 reference

12 December 2020

Tilt/Asymmetry in Nitrosyl Metalloporphyrin Complexes: The Cobalt Case

1 reference

12 December 2020

A quasidegenerate formulation of the second order n-electron valence state perturbation theory approach

1 reference

12 December 2020

New Relativistic ANO Basis Sets for Transition Metal Atoms

1 reference

12 December 2020

Spin-Forbidden Ligand Binding to the Ferrous−Heme Group: Ab Initio and DFT Studies

1 reference

12 December 2020

On the applicability of multireference second-order perturbation theory to study weak magnetic coupling in molecular complexes

1 reference

12 December 2020

Atomic Cholesky decompositions: A route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency

1 reference

12 December 2020

A study of cumulant approximations to n-electron valence multireference perturbation theory

1 reference

12 December 2020

Systematic truncation of the virtual space in multiconfigurational perturbation theory

1 reference

12 December 2020

Electronic structure of selected FeNO7 complexes in heme and non-heme architectures: a density functional and multireference ab initio study

1 reference

12 December 2020

Multireference quantum chemistry through a joint density matrix renormalization group and canonical transformation theory

1 reference

12 December 2020

Second-order perturbation theory with a density matrix renormalization group self-consistent field reference function: Theory and application to the study of chromium dimer

1 reference

12 December 2020

Accurate Spin-State Energetics of Transition Metal Complexes. 1. CCSD(T), CASPT2, and DFT Study of [M(NCH)6]2+ (M = Fe, Co)

1 reference

12 December 2020

On the zeroth-order hamiltonian for CASPT2 calculations of spin crossover compounds

1 reference

12 December 2020

Quasi-degenerate perturbation theory using matrix product states

1 reference

12 December 2020

The IPEA dilemma in CASPT2.

1 reference

12 December 2020

Identifiers

DOI

10.1021/ACS.JCTC.6B00778

1 reference

21 August 2017

1 reference

0 references

1 reference

PMC publication ID

5312874

21 August 2017

PubMed publication ID

28094988

1 reference

PMC publication ID

5312874