Ground-State Wavefunctions in Solids

Analytic projection from plane-wave and PAW wavefunctions and application to chemical-bonding analysis in solids

Quantum-chemical computations of solids benefit enormously from numerically efficient plane-wave (PW) basis sets, and together with the projector augmented-wave (PAW) method, the latter have risen to one of the predominant standards in computational solid-state sciences. Despite their advantages, plane waves lack local information, which makes the interpretation of local densities-of-states (DO...

Gaussian-Based Coupled-Cluster Theory for the Ground-State and Band Structure of Solids.

We present the results of Gaussian-based ground-state and excited-state equation-of-motion coupled-cluster theory with single and double excitations for three-dimensional solids. We focus on diamond and silicon, which are paradigmatic covalent semiconductors. In addition to ground-state properties (the lattice constant, bulk modulus, and cohesive energy), we compute the quasiparticle band struc...

Ground State Properties of Rock Salt, CsCl, Diamond and Zinc Blende Structured Solids

In this paper we extend to rock salt, CsCl, diamond and zinc blende structured solids with conduction d electrons the calculation of ground state properties such as bulk modulus and cohesive energy using the plasmon oscillations theory of solids formalism already employed for chalcopyrite semiconductors. The present method is not limited to binary or ternary compounds but can be use for all the...

Accurate Ground-State Energies of Solids and Molecules from Time-Dependent Density-Functional Theory

Semiclassical Analysis of Low Lying Eigenvalues. III. Width of the Ground State Band in Strongly Coupled Solids*

Double well problems appear to be among the easiest tunneling problems to analyze in a rigorous mathematical manner, in part because it is easier to give precise meaning to an eigenvalue splitting than to a lifetime. The first mathematically rigorous treatment of the precise leading order behavior in a tunneling problem is Harrell’s analysis [ 31 of one dimensional double wells. More recently, ...