Related papers: A robust solver for wavefunction-based Density Fun…
The reduced-density-matrix method is an promising candidate for the next generation electronic structure calculation method; it is equivalent to solve the Schr\"odinger equation for the ground state. The number of variables is the same as a…
Methods for calculating an electron density of a periodic crystal constructed using non-orthogonal localised orbitals are discussed. We demonstrate that an existing method based on the matrix expansion of the inverse of the overlap matrix…
We present a new adaptive method for electronic structure calculations based on novel fast algorithms for reduction of multivariate mixtures. In our calculations, spatial orbitals are maintained as Gaussian mixtures whose terms are selected…
Density functional theory underlies the most successful and widely used numerical methods for electronic structure prediction of solids. However, it has the fundamental shortcoming that the universal density functional is unknown. In…
Except for small molecules, it is impossible to solve many electrons systems without imposing severe approximations. If the configuration interaction approaches (CI) or Coupled Clusters techniques \cite{FuldeBook} are applicable for…
This article is part-I of a review of density-functional theory (DFT) that is the most widely used method for calculating electronic structure of materials. The accuracy and ease of numerical implementation of DFT methods has resulted in…
The paper is devoted to synthesis of recurrent algorithms for detection of stochastic signals given in state space. The structure of the algorithms synthesized is shown to be close to that of the Kalman filter. Analysis of one of the…
Response calculations in density functional theory aim at computing the change in ground-state density induced by an external perturbation. At finite temperature these are usually performed by computing variations of orbitals, which involve…
Two of the most widely used electronic structure theory methods, namely Hartree-Fock and Kohn-Sham density functional theory, both requires the iterative solution of a set of Schr\"odinger-like equations. The speed of convergence of such…
Three dimensional implementations of liquid state theories offer an efficient alternative to computer simulations for the atomic-level description of aqueous solutions in complex environments. In this context, we present a (classical)…
Average atom models are widely used to make equation of state tables and for calculating other properties of materials over a wide range of conditions, from zero temperature isolated atom to fully ionized free electron gases. The numerical…
With the development of low order scaling methods for performing Kohn-Sham Density Functional Theory, it is now possible to perform fully quantum mechanical calculations of systems containing tens of thousands of atoms. However, with an…
Finding a succinct representation to describe the ground state of a disordered interacting system could be very helpful in understanding the interplay between the interactions that is manifested in a quantum phase transition. In this work…
Reduced density matrix functional theory for the case of solids is presented and a new exchange correlation functional based on a fractional power of the density matrix is introduced. We show that compared to other functionals, this…
A generating coordinate is introduced into the exchange-correlation functional of density-functional theory (DFT). The many-body wave function is represented as a superposition of Kohn-Sham (KS) Slater determinants arising from different…
We prove that the electron density function of a real physical system can be uniquely determined by its values on any finite subsystem. This establishes the existence of a rigorous density-functional theory for any open electronic system.…
Density functional theory offers a very accurate way of computing materials properties from first principles. However, it is too expensive for modelling large-scale molecular systems whose properties are, in contrast, computed using…
A numerical method is presented for first-principle simulations of charged colloidal dispersions in electrolyte solutions. Utilizing a smoothed profile for colloid-solvent boundaries, efficient mesoscopic simulations are enabled for…
We introduce a mixed density fitting scheme that uses both a Gaussian and a plane-wave fitting basis to accurately evaluate electron repulsion integrals in crystalline systems. We use this scheme to enable efficient all-electron Gaussian…
Density functional theory (DFT) is the de facto approach for predicting self-consistent-field electronic structures of ground-state configurations of complex atoms, molecules, and solids and providing their property data for materials…