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Journal of Chemical Physics, ISSN 0021-9606, 03/2017, Volume 146, Issue 10, p. 104102
The incremental expansion provides a polynomial scaling method for computing electronic correlation energies. This article details a new algorithm and... 
INITIO QUANTUM-CHEMISTRY | MATRIX RENORMALIZATION-GROUP | WAVE-FUNCTIONS | MANY-ELECTRON THEORY | MULTIPLICITY NATURAL ORBITALS | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CORRELATION-ENERGY | CHEMISTRY, PHYSICAL | BASIS-SETS | LARGE SYSTEMS | COUPLED-CLUSTER THEORY
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 08/2016, Volume 12, Issue 8, pp. 3674 - 3680
We introduce a new selected configuration interaction plus perturbation theory algorithm that is based on a deterministic analog of our recent efficient... 
CHEMISTRY, PHYSICAL | MATRIX RENORMALIZATION-GROUP | QUANTUM-CHEMISTRY | WAVE-FUNCTIONS | GAUSSIAN-BASIS SETS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | Accuracy | Correlation | Algorithms | Determinants | Dimers | Configuration interaction | Sampling | Carbon
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 08/2019, Volume 151, Issue 5, p. 51101
The antisymmetrized geminal power (AGP) wave function has a long history and considerable conceptual appeal, but in many situations its accuracy is wanting.... 
CHEMISTRY, PHYSICAL | RPA | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ELECTRON CORRELATION | Operators (mathematics) | Wave functions | Configuration interaction | Superconductivity
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 11/2018, Volume 14, Issue 11, pp. 5739 - 5749
We propose the concept of machine learning configuration interaction (MLCI) whereby an artificial neural network is trained on-the-fly to predict important new... 
MONTE-CARLO | CHEMISTRY, PHYSICAL | STATES | DISSOCIATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | Water chemistry | Neural networks | Machine learning | Artificial neural networks | Chemical bonds | Wave functions | Carbon monoxide | Configuration interaction | Iterative methods | Artificial intelligence
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 04/2017, Volume 13, Issue 4, pp. 1595 - 1604
We extend the recently proposed heat-bath configuration interaction (HCI) method [Holmes, Tubman, Umrigar, J. Chem. Theory Comput. 2016, 12, 3674], by... 
CONSISTENT | QUANTUM RENORMALIZATION-GROUPS | WAVE-FUNCTIONS | STATES | SPACES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY | CHEMISTRY, PHYSICAL | CI CALCULATIONS | ALGORITHMS | IDENTIFICATION | EPOXIDATION
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 10/2019, Volume 151, Issue 16, p. 164103
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 06/2007, Volume 111, Issue 24, pp. 5314 - 5326
Two modifications of the perturbative doubles correction to configuration interaction with single substitutions (CIS(D)) are suggested, which are excited state... 
SPIN | APPROXIMATIONS | RESOLUTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | IMPLEMENTATION | CHEMISTRY, PHYSICAL | BASIS-SETS | DENSITY-FUNCTIONAL THEORY | MOLECULAR-ORBITAL THEORY | GRADIENT | ELECTRONICALLY EXCITED-STATES | MP2 ENERGY | Substitution reactions | Spin coupling | Research | Analysis | Excited state chemistry
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 01/2011, Volume 134, Issue 3, pp. 034113 - 034113-12
An internally contracted multireference configuration interaction is developed which employs wave functions that explicitly depend on the electron-electron... 
PERTURBATION-THEORY | TERMS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CORRELATION CUSP | CHEMISTRY, PHYSICAL | MOLECULAR WAVE-FUNCTIONS | ATOMS | BASIS-SETS | BENCHMARK CALCULATIONS | SIZE-EXTENSIVE MODIFICATION | FORMULATION | COUPLED-CLUSTER THEORY | Fluorides - chemistry | Quantum Theory | Hydrogen - chemistry | Ozone - chemistry | Electrons
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 06/2019, Volume 15, Issue 6, pp. 3558 - 3569
We develop an efficient algorithm, coordinate descent FCI (CDFCI), for the electronic structure ground-state calculation in the configuration interaction... 
CHEMISTRY, PHYSICAL | MATRIX RENORMALIZATION-GROUP | ALGORITHM | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | Electronic structure | Algorithms | Mathematical analysis | Configuration management | Eigenvalues | Chromium | Dimers | Configuration interaction | Descent | Optimization | MATHEMATICS AND COMPUTING | Quantum Information Science (QIS)
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 08/2018, Volume 149, Issue 6, p. 064103
Selected configuration interaction (sCI) methods including second-order perturbative corrections provide near full CI (FCI) quality energies with only a small... 
QUANTUM MONTE-CARLO | BK METHOD | CONSTRUCTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | MULTIREFERENCE MOLLER-PLESSET | CHEMISTRY, PHYSICAL | DENSITY-FUNCTIONAL THEORY | ENERGIES | ELECTRONIC STATES | EXCITED-STATES | Algorithms | Configuration interaction | or physical chemistry | Chemical Sciences | Theoretical and
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 11/2013, Volume 139, Issue 18, p. 184118
Journal Article
European Physical Journal C, ISSN 1434-6044, 10/2017, Volume 77, Issue 10
Abstract In this work, we study systematically the mass splittings of the $$qq\bar{Q}\bar{Q}$$ qqQ¯Q¯ ($$q=u$$ q=u , d, s and $$Q=c$$ Q=c , b) tetraquark... 
High Energy Physics - Lattice | High Energy Physics - Phenomenology | Astrophysics | Nuclear Experiment | Nuclear Theory | Nuclear and particle physics. Atomic energy. Radioactivity | High Energy Physics - Experiment
Journal Article