Spin-orbit coupling in molecules: Chemistry beyond the adiabatic approximation
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July 2003 |
Relativistic Effects in Chemistry: More Common Than You Thought
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May 2012 |
Spin-orbit coupling and intersystem crossing in molecules: Spin-orbit coupling
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July 2011 |
Intersystem Crossings in Late-Row Elements: A Perspective
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March 2022 |
The Construction and Interpretation of Mcscf Wavefunctions
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October 1998 |
A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach
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May 1980 |
Second-order perturbation theory with a CASSCF reference function
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July 1990 |
Second‐order perturbation theory with a complete active space self‐consistent field reference function
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January 1992 |
Exact-Two-Component Relativistic Multireference Second-Order Perturbation Theory
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April 2022 |
Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table : Molcas 8
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November 2015 |
Density matrix formulation for quantum renormalization groups
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November 1992 |
The density-matrix renormalization group in the age of matrix product states
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January 2011 |
The Density Matrix Renormalization Group in Quantum Chemistry
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May 2011 |
The density matrix renormalization group for ab initio quantum chemistry
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September 2014 |
The density matrix renormalization group in chemistry and molecular physics: Recent developments and new challenges
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January 2020 |
Relativistic quantum chemistry: the multiconfigurational approach
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January 2004 |
Combining the spin-separated exact two-component relativistic Hamiltonian with the equation-of-motion coupled-cluster method for the treatment of spin–orbit splittings of light and heavy elements
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January 2017 |
Introduction to Relativistic Quantum Chemistry
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January 2007 |
Zero field splitting of the chalcogen diatomics using relativistic correlated wave-function methods
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September 2011 |
Relativistic quantum chemical calculations show that the uranium molecule U2 has a quadruple bond
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October 2018 |
Relativistic four‐component multiconfigurational self‐consistent‐field theory for molecules: Formalism
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March 1996 |
A direct relativistic four-component multiconfiguration self-consistent-field method for molecules
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July 2008 |
Electron correlation within the relativistic no-pair approximation
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August 2016 |
Fully relativistic complete active space self-consistent field for large molecules: Quasi-second-order minimax optimization
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January 2015 |
Relativistic Internally Contracted Multireference Electron Correlation Methods
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September 2015 |
Nuclear Energy Gradients for Internally Contracted Complete Active Space Second-Order Perturbation Theory: Multistate Extensions
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July 2016 |
Large-scale relativistic complete active space self-consistent field with robust convergence
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July 2018 |
Communication: Four-component density matrix renormalization group
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January 2014 |
Efficient Relativistic Density-Matrix Renormalization Group Implementation in a Matrix-Product Formulation
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March 2018 |
Variational Relativistic Two-Component Complete-Active-Space Self-Consistent Field Method
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April 2019 |
Relativistic Two-Component Multireference Configuration Interaction Method with Tunable Correlation Space
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April 2020 |
Two-Component Multireference Restricted Active Space Configuration Interaction for the Computation of L-Edge X-ray Absorption Spectra
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December 2021 |
Exact-Two-Component Multiconfiguration Pair-Density Functional Theory
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April 2022 |
Relativistic nonorthogonal configuration interaction: application to L2,3-edge X-ray spectroscopy
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January 2022 |
Generalized Hartree–Fock with Nonperturbative Treatment of Strong Magnetic Fields: Application to Molecular Spin Phase Transitions
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November 2018 |
An ab Initio Linear Response Method for Computing Magnetic Circular Dichroism Spectra with Nonperturbative Treatment of Magnetic Field
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April 2019 |
Modeling Magneto‐Photoabsorption Using Time‐Dependent Complex Generalized Hartree‐Fock
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May 2019 |
Simulating Magnetic Circular Dichroism Spectra with Real-Time Time-Dependent Density Functional Theory in Gauge Including Atomic Orbitals
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October 2019 |
Relativistic Effects in Magnetic Circular Dichroism: Restricted Magnetic Balance and Temperature Dependence
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May 2020 |
Perspective on Kramers symmetry breaking and restoration in relativistic electronic structure methods for open-shell systems
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September 2020 |
Approximate two-electron spin-orbit coupling term for density-functional-theory DFT calculations using the Douglas-Kroll-Hess transformation
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September 2000 |
Quasirelativistic theory equivalent to fully relativistic theory
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December 2005 |
Infinite-order quasirelativistic density functional method based on the exact matrix quasirelativistic theory
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July 2006 |
Making four- and two-component relativistic density functional methods fully equivalent based on the idea of “from atoms to molecule”
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September 2007 |
An infinite-order two-component relativistic Hamiltonian by a simple one-step transformation
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February 2007 |
Exact two-component Hamiltonians revisited
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July 2009 |
Ideas of relativistic quantum chemistry
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July 2010 |
Relativistic Hamiltonians for Chemistry: A Primer
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November 2011 |
On the spin separation of algebraic two-component relativistic Hamiltonians
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October 2012 |
An efficient implementation of two-component relativistic exact-decoupling methods for large molecules
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May 2013 |
Direct Atomic-Orbital-Based Relativistic Two-Component Linear Response Method for Calculating Excited-State Fine Structures
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July 2016 |
Real time propagation of the exact two component time-dependent density functional theory
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September 2016 |
Acceleration of Relativistic Electron Dynamics by Means of X2C Transformation: Application to the Calculation of Nonlinear Optical Properties
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November 2016 |
Two-Component Noncollinear Time-Dependent Spin Density Functional Theory for Excited State Calculations
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May 2017 |
An efficient implementation of two-component relativistic density functional theory with torque-free auxiliary variables
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July 2018 |
Relativistic time-dependent density functional theories
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January 2018 |
Embedding non-collinear two-component electronic structure in a collinear quantum environment
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May 2019 |
Modeling L 2,3 -edge X-ray absorption spectroscopy with linear response exact two-component relativistic time-dependent density functional theory
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June 2019 |
Relativistic two-component projection-based quantum embedding for open-shell systems
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September 2020 |
Exact-two-component block-localized wave function: A simple scheme for the automatic computation of relativistic Δ SCF
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July 2021 |
Density-matrix algorithms for quantum renormalization groups
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October 1993 |
Density matrix renormalization group calculations on relative energies of transition metal complexes and clusters
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January 2008 |
Second-order perturbation theory with a density matrix renormalization group self-consistent field reference function: Theory and application to the study of chromium dimer
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September 2011 |
Spin-adapted density matrix renormalization group algorithms for quantum chemistry
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March 2012 |
Density Matrix Renormalization Group and Periodic Boundary Conditions: A Quantum Information Perspective
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November 2004 |
From density-matrix renormalization group to matrix product states
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October 2007 |
Targeted excited state algorithms
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August 2007 |
Excited-State Geometry Optimization with the Density Matrix Renormalization Group, as Applied to Polyenes
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June 2015 |
Multiconfigurational Effects in Theoretical Resonance Raman Spectra
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January 2017 |
Optimization of highly excited matrix product states with an application to vibrational spectroscopy
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March 2019 |
Excited-State DMRG Made Simple with FEAST
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December 2021 |
An efficient matrix product operator representation of the quantum chemical Hamiltonian
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December 2015 |
Spin-adapted matrix product states and operators
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April 2016 |
New Approaches for ab initio Calculations of Molecules with Strong Electron Correlation
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April 2016 |
The Chronus Quantum software package
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August 2019 |
Segmented Contracted Error-Consistent Basis Sets of Double- and Triple-ζ Valence Quality for One- and Two-Component Relativistic All-Electron Calculations
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July 2017 |
Large-scale parallel configuration interaction. II. Two- and four-component double-group general active space implementation with application to BiH
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January 2010 |
Efficient Four-Component Dirac–Coulomb–Gaunt Hartree–Fock in the Pauli Spinor Representation
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May 2021 |
Efficient evaluation of the Breit operator in the Pauli spinor basis
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August 2022 |