Self-consistent molecular field theory for packing in classical liquids

Self-Consistent Mean-Field Theory for Room-Temperature Ionic Liquids

Research in room-temperature ionic liquids (RTILs) has exploded in the last two decades, which are marked by an exponential increase in the number of theoretical and experimental publications in this field. The typically good thermal stability, ionic conductivity, and solvability of RTILs make them superior electrolytes in many electrochemical applications, such as metal electrodeposition and e...

Dynamical field theory for glass-forming liquids, self-consistent resummations and time-reversal symmetry

We analyze the symmetries and the self-consistent perturbative approaches of dynamical field theories for glass-forming liquids. In particular we focus on the time-reversal symmetry which is crucial to obtain fluctuation dissipation relations (FDR). Previous field theoretical treatment violated this symmetry, whereas others pointed out that constructing symmetry preserving perturbation theories...

Stochastic Multiconfigurational Self-Consistent Field Theory.

The multiconfigurational self-consistent field theory is considered the standard starting point for almost all multireference approaches required for strongly correlated molecular problems. The limitation of the approach is generally given by the number of strongly correlated orbitals in the molecule, since its cost will grow exponentially with this number. We present a new multiconfigurational...

Approximations to self-consistent field molecular wavefunctions.

Unparameterized and parameterized versions are outlined of a new method for approximating self-consistent field wavefunctions from first principles at the minimum basis set level for complex molecules containing hydrogen and first-row atoms. The Hartree-Fock self-consistent field equations for closed-shell molecules are solved, retaining all one-electron integrals, and approximating the two-ele...

Self-consistent theory of molecular switching