Related papers: A Self-Consistent First-Principles Technique Havin…
An efficient low-order scaling method is presented for large-scale electronic structure calculations based on the density functional theory using localized basis functions, which directly computes selected elements of the density matrix by…
This paper focuses on the performance of the storage of Li and the stability of the hybrid structure of different lattice planes of the silicon clusters and graphene by the first-principle theory. In this paper, we calculate the binding…
We propose a convex variational approach to compute localized density matrices for both zero temperature and finite temperature cases, by adding an entry-wise $\ell_1$ regularization to the free energy of the quantum system. Based on the…
The recent progress of linear-scaling or O(N) methods in the density functional theory (DFT) is remarkable. We expect that first-principles molecular dynamics (FPMD) simulations based on DFT can now treat more realistic and complex systems…
We present a plane-wave ultrasoft pseudopotential implementation of first-principle molecular dynamics, which is well suited to model large molecular systems containing transition metal centers. We describe an efficient strategy for…
In computational physics and materials science, first-principles methods, particularly density functional theory, have become central tools for electronic structure prediction and materials design. Recently, rapid advances in artificial…
This article is an introduction to a new approach to first principles electronic structure calculation. The starting point is the Hartree-Fock-Roothaan equation, in which molecular integrals are approximated by polynomials by way of Taylor…
A method is presented to calculate from first principles the higher-order elastic constants of a solid material. The method relies on finite strain deformations, a density functional theory approach to calculate the Cauchy stress tensor,…
Large-scale first principles molecular dynamics are crucial for simulating complex processes in chemical, biomedical, and materials sciences. However, the unfavorable time complexity with respect to system sizes leads to prohibitive…
We review a recent proposal of a first principles approach to the electronic structure of materials with strong electronic correlations. The scheme combines the GW method with dynamical mean field theory, which enables one to treat strong…
Numerical simulations based on electronic structure calculations are finding ever growing applications in many areas of physics. A major limiting factor is however the cubic scaling of the algorithms used. Building on previous work [F. R.…
We present a method to determine the equilibrium geometry of large atomistic systems with linear scaling. It is based on a separate treatment of long and short wavelength components of the forces. While the rapidly varying part is handled…
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.…
We develop a first-principles framework for evaluating the fundamental length scales of superconductivity, namely the coherence length $\xi_0$ and the magnetic penetration depth $\lambda_\mathrm{L}$, within superconducting density…
In this work we introduce a procedure to find localized structures with finite energy. We start dealing with global monopoles, and add a new contribution to the potential of the scalar fields, to balance the contribution of the angular…
Repeated computations on the same molecular system, but with different geometries, are often performed in quantum chemistry, for instance, in ab-initio molecular dynamics simulations or geometry optimizations. While many efficient…
Various first order approaches have been proposed in the literature to solve Linear Programming (LP) problems, recently leading to practically efficient solvers for large-scale LPs. From a theoretical perspective, linear convergence rates…
First principles calculations based on density functional theory, with generalised gradient corrections and ultrasoft pseudopotentials, have been used to simulate solid and liquid aluminium in direct coexistence at zero pressure.…
Linear scaling density functional theory approaches to electronic structure are often based on the tendency of electrons to localize even in large atomic and molecular systems. However, in many cases of actual interest, for example in…
We present a fast and stable numerical technique to obtain the self-energy terms of electrodes for first-principles electron-transport calculations. Although first-principles calculations based on the real-space finite-difference method are…