Machine learning (ML) encompasses a broad range of algorithms and modeling tools used
for a vast array of data processing tasks, which has entered most scientific disciplines in …

The theory of entanglement provides a fundamentally new language for describing
interactions and correlations in many-body systems. Its vocabulary consists of qubits and …

Practical challenges in simulating quantum systems on classical computers have been
widely recognized in the quantum physics and quantum chemistry communities over the …

Quantum computers can exploit a Hilbert space whose dimension increases exponentially
with the number of qubits. In experiment, quantum supremacy has recently been achieved …

The challenge posed by the many-body problem in quantum physics originates from the
difficulty of describing the nontrivial correlations encoded in the exponential complexity of …

Thermalization is the inevitable fate of many complex quantum systems, whose dynamics
allow them to fully explore the vast configuration space regardless of the initial state—the …

It is not a coincidence that both chirality and noncovalent interactions are ubiquitous in
nature and synthetic molecular systems. Noncovalent interactivity between chiral molecules …

A perturbation theory is developed for treating a system of n electrons in which the Hartree-
Fock solution appears as the zero-order approximation. It is shown by this development that …

A local density functional theory of the ground electronic states of atoms and molecules is
generated from three assumptions:(i) The energy functional is local.(ii) The chemical …

Density functional theory (DFT) of electronic structure has made an unparalleled impact on
the application of quantum mechanics to interesting and challenging problems in chemistry …