The many-body expansion is a fragment-based approach to large-scale quantum chemistry
that partitions a single monolithic calculation into manageable subsystems. This technique is …

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 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 …

The accurate and efficient study of the interactions of organic matter with the surface of water
is critical to a wide range of applications. For example, environmental studies have found …

Quantum embedding electronic structure methods КОРЗИНА ПОИСК НАВИГАТОР
ЖУРНАЛЫ КНИГИ ПАТЕНТЫ ПОИСК АВТОРЫ ОРГАНИЗАЦИИ КЛЮЧЕВЫЕ СЛОВА …