Related papers: Localized orbital scaling correction for periodic …
We propose a method to probe the local density of states (LDOS) of atomic systems that provides both spatial and energy resolution. The method combines atomic and tunneling techniques to supply a simple, yet quantitative and operational,…
The large-$Z$ asymptotic expansion of atomic energies has been useful in determining exact conditions for corrections to the local density approximation in density functional theory. The correction for exchange is fit well with a leading $Z…
New stochastic approaches for the computation of electronic excitations are developed within the many-body perturbation theory. Three approximations to the electronic self-energy are considered: $G_0W_0$, $G_0W_0^tc$, and…
We calculate the electronic structure of several atoms and small molecules by direct minimization of the Self-Interaction Corrected Local Density Approximation (SIC-LDA) functional. To do this we first derive an expression for the gradient…
Mid-term electricity load forecasting (LF) plays a critical role in power system planning and operation. To address the issue of error accumulation and transfer during the operation of existing LF models, a novel model called error…
We propose a hybrid approach which employs the dynamical mean-field theory (DMFT) self-energy for the correlated, typically rather localized orbitals and a conventional density functional theory (DFT) exchange-correlation potential for the…
To date, a great deal of attention has focused on characterizing the performance of quantum error correcting codes via their thresholds, the maximum correctable physical error rate for a given noise model and decoding strategy. Practical…
We present a novel route to constructing cost-efficient semi-empirical approximations for the non-additive kinetic energy in subsystem density functional theory. The developed methodology is based on the use of Slater determinants composed…
Machine-learning electronic Hamiltonians achieve orders-of-magnitude speedups over density-functional theory, yet current models omit long-range Coulomb interactions that govern physics in polar crystals and heterostructures. We derive…
We develop a formalism to calculate the quasi-particle energy within the GW many-body perturbation correction to the density functional theory (DFT). The occupied and virtual orbitals of the Kohn-Sham (KS) Hamiltonian are replaced by…
We present a method to perform fully selfconsistent density-functional calculations, which scales linearly with the system size and which is well suited for very large systems. It uses strictly localized pseudoatomic orbitals as basis…
We develop a local correlation variant of auxiliary field quantum Monte Carlo (AFQMC) that is based on local natural orbitals (LNO-AFQMC). In LNO-AFQMC, independent AFQMC calculations are performed for each localized occupied orbital using…
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…
We present a new theory for partitioning simulations of periodic and solid-state systems into physically sound atomic contributions at the level of Kohn-Sham density functional theory. Our theory is based on spatially localized linear…
A detailed account of the implementation of equations of the Relativistic Density Functional Theory (RDFT) using basis sets of APW/LAPW type with flexible extensions provided by local orbitals is given. Earlier discoveries of the importance…
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…
We study a one-dimensional system of spinless electrons in the presence of a long-range Coulomb interaction (LRCI) and a random chemical potential at each site. We first present a Tomonaga-Luttinger liquid (TLL) description of the system.…
Reliable uncertainty quantification at unobserved spatial locations, especially in the presence of complex and heterogeneous datasets, remains a core challenge in spatial statistics. Traditional approaches like Kriging rely heavily on…
Most density functionals have been developed by imposing the known exact constraints on the exchange-correlation energy, or by a fit to a set of properties of selected systems, or by both. However, accurate modeling of the conventional…
Spherical truncations of Coulomb interactions in standard models for water permit efficient molecular simulations and can give remarkably accurate results for the structure of the uniform liquid. However truncations are known to produce…