Related papers: Extending solid-state calculations to ultra long-r…
Fully numerical mesh solutions of 2D and 3D quantum equations of Schroedinger and Hartree-Fock type allow us to work with wavefunctions which possess a very flexible geometry. This flexibility is especially important for calculations of…
We study the accuracy of Kohn-Sham density functional theory (DFT) for warm- and hot-dense matter (WDM and HDM). Specifically, considering a wide range of systems, we perform accurate ab initio molecular dynamics simulations with…
Kohn-Sham density functional theory is the base of modern computational approaches to electronic structures. Their accuracy vitally relies on the exchange-correlation energy functional, which encapsulates electron-electron interaction…
This work presents an alternative, general, and in-principle exact extension of electronic Kohn-Sham density functional theory (KS-DFT) to the fully quantum-mechanical molecular problem. Unlike in existing multi-component or…
Density Functional Theory (DFT) is a pivotal method within quantum chemistry and materials science, with its core involving the construction and solution of the Kohn-Sham Hamiltonian. Despite its importance, the application of DFT is…
Density functional theory (DFT) is a widespread and effective tool in electronic structure calculations for ground-state electron systems. Its success has prompted exploration into the use of DFT for non-collective excited states. The delta…
An efficient method for calculating the electronic structure in large systems with a fully converged BZ sampling is presented. The method is based on a k.p-like approximation developed in the framework of the density functional perturbation…
One of the goals in the development of large scale electronic structure methods is to perform calculations explicitly for a localised region of a system, while still taking into account the rest of the system outside of this region. An…
We present a framework for obtaining reliable solid-state charge and optical excitations and spectra from optimally-tuned range-separated hybrid density functional theory. The approach, which is fully couched within the formal framework of…
We present a straightforward, noniterative projection scheme that can represent the electronic ground state of a periodic system on a finite atomic-orbital-like basis, up to a predictable number of electronic states and with controllable…
We apply the density of states approach to the Z(3) spin model with a chemical potential mu. For determining the density of states we use restricted Monte Carlo simulations on small intervals of the variable for the density. In each…
We develop a first-principle generalised density of state method for studying numerically quantum field theories with a complex action. As a proof of concept, we show that with our approach we can solve numerically the strong sign problem…
We introduce a new functional for simulating ground-state and time-dependent electronic systems within density-functional theory. The functional combines an expression for the exact Kohn-Sham (KS) potential in the limit of complete electron…
Density functional theory is generalized to incorporate electron-phonon coupling. A Kohn-Sham equation yielding the electronic density $n_U(\mathbf{r})$, a conditional probability density depending parametrically on the phonon normal mode…
In modeling low-dimensional electronic nanostructures, the evaluation of the electron-electron interaction is a challenging task. Here we present an accurate and practical density-functional approach to the two-dimensional many-electron…
Noncollinear (NC) magnetism and spin-orbit coupling (SOC) are indispensable for predictive ab initio materials simulations with pronounced relativistic effects and magnetic frustration, yet they significantly increase the cost of…
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…
We present an efficient and scalable computational approach for conducting projected population analysis from real-space finite-element (FE) based Kohn-Sham density functional theory calculations (DFT-FE). This work provides an important…
We propose to expand the territory of density functional theory to strongly correlated electrons by reformulating the Kohn-Sham scheme in the representation of fractionalized particles. We call it the ``KS* scheme.'' Using inhomogeneous…
Density functional calculations for the electronic conductance of single molecules are now common. We examine the methodology from a rigorous point of view, discussing where it can be expected to work, and where it should fail. When…