Related papers: Lattice Dynamics Calculations based on Density-fun…
Density functional theory (DFT) offers a desirable balance between quantitative accuracy and computational efficiency in practical many-electron calculations. Its central component, the exchange-correlation energy functional, has been…
This article is a pedagogical introduction to density-functional tight-binding (DFTB) method. We derive it from the density-functional theory, give the details behind the tight-binding formalism, and give practical recipes for…
The dynamical mean-field theory (DMFT) is a widely applicable approximation scheme for the investigation of correlated quantum many-particle systems on a lattice, e.g., electrons in solids and cold atoms in optical lattices. In particular,…
We study a three dimensional Z(3)-symmetric effective theory of high temperature QCD. The exact lattice-continuum relations, needed in order to perform lattice simulations with physical parameters, are computed to order O(a^0) in lattice…
We present second-order molecular cluster perturbation theory (MCPT(2)), a linear scaling methodology to calculate arbitrarily large systems with explicit calculation of individual wavefunctions in a coupled-cluster framework. This new…
Density functional perturbation theory is a well-established method to study responses of molecules and solids, especially responses to atomic displacements or to different perturbing fields (electric, magnetic). Like for density functional…
We have developed a formulation of density functional perturbation theory for the calculation of vibrational frequencies in molecules and solids, which uses numerical atomic orbitals as a basis set for the electronic states. The (harmonic)…
We develop the Fourier-Laplace Inversion of the Perturbation Theory (FLIPT), a novel numerically exact "black box" method to compute perturbative expansions of the density matrix with rigorous convergence conditions. Specifically, the FLIPT…
Due to efficient scaling with electron number N, density functional theory (DFT) is widely used for studies of large molecules and solids. Restriction of an exact mean-field theory to local potential functions has recently been questioned.…
Correlation of interacting particles is studied in their dynamics and localization in ideal and disordered lattice systems with the help of numerical tools. Both 1D and 2D systems are considered. In 1D lattices with long-range hopping,…
We introduce an orbital free electron density functional approximation based on alchemical perturbation theory. Given convergent perturbations of a suitable reference system, the accuracy of popular self-consistent Kohn-Sham density…
The marriage of density functional theory (DFT) and deep learning methods has the potential to revolutionize modern computational materials science. Here we develop a deep neural network approach to represent DFT Hamiltonian (DeepH) of…
We present recent developments of the NTChem program for performing large scale hybrid Density Functional Theory calculations on the supercomputer Fugaku. We combine these developments with our recently proposed Complexity Reduction…
We present a computationally efficient general first-principles based method for spin-lattice simulations for solids. Our method is based on a combination of atomistic spin dynamics and molecular dynamics, expressed through a spin-lattice…
I present a brief introduction to the lattice formulation of quantum field theory, and discuss the use of lattice simulations for studies in particle physics phenomenology. The computation of $f_B$, the decay constant of the $B$-meson, is…
We develop a formalism for mapping the exact dynamics of an ensemble of disordered quantum systems onto the dynamics of a single particle propagating along a semi-infinite lattice, with parameters determined by the probability distribution…
We consider a one-dimensional mono-atomic lattice with random perturbations of masses spread over a finite number of particles. Assuming Newtonian dynamics and linear nearest-neighbour interactions and allowing for a provision of pinning…
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…
Kohn-Sham spin-density functional theory provides an efficient and accurate model to study electron-electron interaction effects in quantum dots, but its application to large systems is a challenge. An efficient algorithm for the…
Simulating electrochemical interfaces using density functional theory (DFT) requires incorporating the effects of electrochemical potential. The electrochemical potential acts as a new degree of freedom that can effectively tune DFT results…