quantum chemistry

A summary of the technical advances that are incorporated in the fourth major release of the Q-Chem quantum chemistry program is… (More)

As quantum computing technology improves and quantum computers with a small but non-trivial number of N ≥ 100 qubits appear… (More)

Exact first-principles calculations of molecular properties are currently intractable because their computational cost grows… (More)

We present an implementation designed to physically experience quantum mechanical forces between reactants in chemical reactions… (More)

A recently developed cross 3d algorithm is applied to approximation of the electron density function. The algorithm is proved to… (More)

Sharing low-level functionality between software packages enables more rapid development of new capabilities and reduces the… (More)

With the introduction of the Schrödinger equation in 1926, it was in principle clear how to describe a molecular system and its… (More)

Determining the energy and properties of an N-electron molecule through a two-electron variational optimization has been a dream… (More)

Just how different are the energies of left- and right-handed alanine enantiomers because of parity violation? Substantial… (More)

0. Why quantum computing? Information processing (computing) is the dynamical evolution of a highly organized physical system… (More)