Related papers: Size-Consistent Adiabatic Connection Functionals v…
Site density functional theory (SDFT) provides a rigorous framework for statistical mechanics analysis of inhomogeneous molecular liquids. The key defining feature of these systems is the presence of two very distinct interactions scales…
In the conventional quantum mechanics (i.e., hermitian QM) the adia- batic theorem for systems subjected to time periodic fields holds only for bound systems and not for open ones (where ionization and dissociation take place) [D. W. Hone,…
We show that techniques of spatial adiabatic passage can be used to realise an electron interferometer in a geometry analogous to a conventional Aharonov-Bohm ring, with transport of the particle through the device modulated using coherent…
Standard approximations for the exchange-correlation (XC) functional in Kohn-Sham density functional theory (KS-DFT) typically lead to unacceptably large errors when applied to strongly-correlated electronic systems. Partition-DFT (PDFT) is…
We present a framework for the calculation of diabatic states using the combined density functional theory and multireference configuration interaction (DFT/MRCI) method. Due to restrictions present in the current formulation of the…
The electronic and magnetic properties of many strongly-correlated systems are controlled by a limited number of states, located near the Fermi level and well isolated from the rest of the spectrum. This opens a formal way for combining the…
We demonstrate that ground state energies approaching chemical accuracy can be obtained by combining the adiabatic connection fluctuation-dissipation theorem (ACFDT) with time-dependent density functional theory (TDDFT). The key ingredient…
In this work we explore the performance of approximations to electron correlation in reduced density-matrix functional theory (RDMFT) and of approximations to the observables calculated within this theory. Our analysis focuses on the…
In this article, we explore the construction of Hamiltonians with long-range interactions and their corrections using the short-range behavior of the wave function. A key aspect of our investigation is the examination of the one-particle…
Even when starting with a very poor initial guess, the iterative configuration interaction (iCI) approach can converge from above to full CI very quickly by constructing and diagonalizing a small Hamiltonian matrix at each…
The quantum chemical version of the density matrix renormalization group (DMRG) method has established itself as one of the methods of choice for calculations of strongly correlated molecular systems. Despite its great ability to capture…
We investigate thermodynamic properties of anisotropic colloidal dumbbells in the frameworks provided by the Reference Interaction Site Model (RISM) theory and an Optimized Perturbation Theory (OPT), this latter based on a fourth-order…
We develop a non-linear and non-empirical (nlane) double hybrid density functional derived from an accurate interpolation of the adiabatic connection in density functional theory, incorporating the correct asymptotic expansions. By bridging…
We have tested the original interaction-strength-interpolation (ISI) exchange-correlation functional for main group chemistry. The ISI functional is based on an interpolation between the weak and strong coupling limits and includes…
Two-dimensional Fermi gases with universal short-range interactions are known to exhibit a quantum anomaly, where a classical scale and conformal invariance is broken by quantum effects at strong coupling. We argue that in a quasi…
We discuss energy densities in the strong-interaction limit of density functional theory, deriving an exact expression within the definition (gauge) of the electrostatic potential of the exchange-correlation hole. Exact results for small…
Density functional theory (DFT) is the most promising method for calculating quantum properties of molecules and materials at moderate and large scales. However, commonly used density functional approximations (DFAs) have systematic…
Mechanical stresses and strains developing locally within the microstructure of active ion-battery-electrode materials during charge-discharge cycles can compromise their long-term stability. In this context, crystalline compounds…
The particle-hole interaction problem is longstanding within time-dependent density functional theory (TDDFT) and leads to extreme errors in the prediction of K-edge X-ray absorption spectra (XAS). We derive a linear-response formalism that…
We present the MCSCF version of density functional theory. Two sets of equations, which correspond to the CI and orbital relaxation respectively, are derived. An important feature is that the correlation potential of DFT for CI wavefunction…