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CASSCF with Extremely Large Active Spaces using the Adaptive Sampling Configuration Interaction Method
Daniel S. Levine, Diptarka Hait, Norm M. Tubman +3
The complete active space self-consistent field (CASSCF) method is the principal approach employed for studying strongly correlated systems. However, exact CASSCF can only be perfo…
Excited state orbital optimization via minimizing the square of the gradient: General approach and application to singly and doubly excited states via density functional theory
Diptarka Hait, Martin Head-Gordon
We present a general approach to converge excited state solutions to any quantum chemistry orbital optimization process, without the risk of variational collapse. The resulting Squ…
Systematically Improvable Tensor Hypercontraction: Interpolative Separable Density-Fitting for Molecules Applied to Exact Exchange, Second- and Third-Order Møller-Plesset Perturbation Theory
Joonho Lee, Lin Lin, Martin Head-Gordon
We present a systematically improvable tensor hypercontraction (THC) factorization based on interpolative separable density fitting (ISDF). We illustrate algorithmic details to ach…
Making Many-Body Interactions Nearly Pairwise Additive: The Polarized Many-Body Expansion Approach
Srimukh Prasad Veccham, Joonho Lee, Martin Head-Gordon
The Many-Body Expansion (MBE) is a useful tool to simulate condensed phase chemical systems, often avoiding the steep computational cost of usual electronic structure methods. Howe…
The Poisson-Boltzmann model for implicit solvation of electrolyte solutions: Quantum chemical implementation and assessment via Sechenov coefficients
Christopher J. Stein, John M. Herbert, Martin Head-Gordon
We present the theory and implementation of a Poisson-Boltzmann implicit solvation model for electrolyte solutions. This model can be combined with arbitrary electronic structure m…
Excited States via Coupled Cluster Theory without Equation-of-Motion Methods: Seeking Higher Roots with Application to Doubly Excited States and Double Core Hole States
Joonho Lee, David W. Small, Martin Head-Gordon
In this work, we revisited the idea of using the coupled-cluster ground state formalism to target excited states. Our main focus was targeting doubly excited states and double core…