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The Journal of Chemical Physics, ISSN 0021-9606, 10/2016, Volume 145, Issue 16, p. 164109
The direct variational optimization of the ground-state two-electron reduced-density matrix (2-RDM) is typically performed under ensemble N-representability... 
GROUND-STATE | CHEMISTRY, PHYSICAL | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | Density | Optimization | Excitation
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 01/2019, Volume 15, Issue 1, pp. 290 - 302
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 12/2019, Volume 151, Issue 24, p. 244121
An adiabatic connection (AC) is developed as an electron correlation correction for doubly occupied configuration interaction (DOCI) wave functions. Following... 
Perturbation theory | Adiabatic flow | Wave functions | Configuration interaction | Density | Electrons
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 12/2016, Volume 12, Issue 12, pp. 5834 - 5840
We report an explicitly time-dependent approach to the generation of linear absorption spectra for molecular systems within the framework of equation-of-motion... 
TD-CI SIMULATION | NUCLEAR-DYNAMICS | EXCITATION-ENERGIES | APPROXIMATION | INTENSE FIELDS | EOM-CCSD | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ELECTRONIC OPTICAL-RESPONSE | DENSITY-FUNCTIONAL THEORY | EXCITED-STATES | MOLECULES | Time dependence | Approximation | Dipoles | Computation | Mathematical analysis | Mathematical models | Spectra | Absorption spectra
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 01/2019, Volume 15, Issue 1, pp. 276 - 289
Journal Article
The Journal of Physical Chemistry Letters, ISSN 1948-7185, 07/2017, Volume 8, Issue 13, pp. 2951 - 2957
An explicitly time-dependent (TD) approach to equation-of-motion (EOM) coupled-cluster theory with single and double excitations (CCSD) is implemented for... 
MATERIALS SCIENCE, MULTIDISCIPLINARY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ANALYTIC ENERGY DERIVATIVES | NANOSCIENCE & NANOTECHNOLOGY | EXCITED-STATES | MOLECULES | IRRADIATION | SPECTROSCOPY | K-SHELL EXCITATION | TRANSITIONS | DENSITY-FUNCTIONAL THEORY | BOND-BREAKING | CORE-EXCITATION SPECTRA
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 01/2013, Volume 9, Issue 1, pp. 293 - 299
We assess the accuracy of basis set truncations based on natural orbitals determined by second-order perturbation theory for computing noncovalent interaction... 
SPACE | EXTRAPOLATION | WAVE-FUNCTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CORRELATED CALCULATIONS | CHEMISTRY, PHYSICAL | LIMIT | INTERMOLECULAR INTERACTIONS | MP2 | COUPLED-CLUSTER THEORY
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 06/2013, Volume 9, Issue 6, pp. 2687 - 2696
We present an algorithm for coupled-cluster through perturbative triples [CCSD­(T)] based on a t 1-dressed Hamiltonian and the use of density fitting (DF) or... 
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 05/2011, Volume 134, Issue 17, pp. 174102 - 174102-10
Parametrization of the two-electron reduced density matrix (2-RDM) has recently enabled the direct calculation of electronic energies and 2-RDMs at the... 
WAVE-FUNCTIONS | CONFIGURATION-INTERACTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | COUPLED-CLUSTER METHODS | WATER OXIDE | CHEMISTRY, PHYSICAL | CONTRACTED SCHRODINGER-EQUATION | ATOMS | APPROXIMATE SOLUTION | BASIS-SETS | ELECTRON CORRELATION | MOLECULES
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 05/2018, Volume 14, Issue 5, pp. 2418 - 2426
The Hartree–Fock problem was recently recast as a semidefinite optimization over the space of rank-constrained two-body reduced-density matrices (RDMs) [ Phys.... 
2-ELECTRON INTEGRAL EVALUATION | CONVERGENCE ACCELERATION | SYSTEM | GRAPHICAL PROCESSING UNITS | DENSITY-MATRIX | QUANTUM-CHEMISTRY | APPROXIMATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | MODEL | COUPLED-CLUSTER THEORY | MOLECULES | Potential energy | Broken symmetry | Equivalence | Matrix methods | Optimization | Symmetry | Chemistry | Physics
Journal Article
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, ISSN 1463-9076, 12/2019, Volume 21, Issue 48, pp. 26492 - 26501
We present a basis-independent metric to assess the quality of the electron density obtained from Kohn-Sham (KS) density functional theory (DFT). Given an... 
WAVE-FUNCTIONS | ACCURATE | EXCHANGE-CORRELATION POTENTIALS | MATRICES | V-REPRESENTABILITY | CONSTRUCTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | M06 SUITE | STATE | ELECTRON-DENSITIES | GENERALIZED GRADIENT APPROXIMATION
Journal Article
ISSN 1463-9076, 12/2019, Volume 21, Issue 48, pp. 26492 - 2651
We present a basis-independent metric to assess the quality of the electron density obtained from Kohn-Sham (KS) density functional theory (DFT). Given an... 
Journal Article