Quantum mechanical (QM) calculations are critical in quantitatively understanding the
relationship between the structure and physicochemical properties of various chemical …

To study large molecular systems beyond the system size that the current state-of-the-art ab
initio electronic structure methods could handle, fragment-based quantum mechanical (QM) …

We present a procedure to reduce the depth of quantum circuits and improve the accuracy of
results in computing post-Hartree–Fock electronic structure energies in large molecular …

The accurate determination of chemical properties is known to have a critical impact on
multiple fundamental chemical problems but is deeply hindered by the steep algebraic …

Over a series of publications we have introduced a graph-theoretic description for molecular
fragmentation. Here, a system is divided into a set of nodes, or vertices, that are then …

Molecular fragmentation methods have revolutionized quantum chemistry. Here, we use a
graph-theoretically generated molecular fragmentation method, to obtain accurate and …

We provide an approach to sample rare events during classical ab initio molecular dynamics
and quantum wavepacket dynamics. For classical AIMD, a set of fictitious degrees of …

We present a multitopology molecular fragmentation approach, based on graph theory, to
calculate multidimensional potential energy surfaces in agreement with post-Hartree–Fock …

The exponential scaling of the quantum degrees of freedom with the size of the system is
one of the biggest challenges in computational chemistry and particularly in quantum …

We present a weighted-graph-theoretic approach to adaptively compute contributions from
many-body approximations for smooth and accurate post-Hartree–Fock (pHF) ab initio …