The accuracy and efficiency of electronic-structure methods to understand, predict and
design the properties of materials has driven a new paradigm in research. Simulations can …

Hyperuniform states of matter are correlated systems that are characterized by an
anomalous suppression of long-wavelength (ie, large-length-scale) density fluctuations …

Using the Deep Potential methodology, we construct a model that reproduces accurately the
potential energy surface of the SCAN approximation of density functional theory for water …

Revealing the microscopic structural and dynamic pictures of glasses is a long-standing
challenge for scientists,. Extensive studies on the structure and relaxation dynamics of …

Pressure is a fundamental thermodynamic variable that can be used to control the properties
of materials, because it reduces interatomic distances and profoundly modifies electronic …

Since Bridgman's discovery of five solid water (H2O) ice phases in 1912, studies on the
extraordinary polymorphism of H2O have documented more than seventeen crystalline and …

Until recently,“room-temperature”(< 100− 150 C) liquidstate electrochemistry was mostly
electrochemistry of diluted electrolytes 1− 4 where dissolved salt ions were surrounded by a …

NAMD is a parallel molecular dynamics code designed for high‐performance simulation of
large biomolecular systems. NAMD scales to hundreds of processors on high‐end parallel …

In stark contrast to common ice, I h, water ice at planetary interior conditions has been
predicted to become superionic with fast-diffusing (that is, liquid-like) hydrogen ions moving …

In the phase diagram of water, superionic ices with highly mobile protons within the stable
oxygen sublattice have been predicted at high pressures. However, the existence of …