Related papers: Practical Methods for Ab Initio Calculations on Th…
A linear scaling method for calculation of the static {\em ab inito} response within self-consistent field theory is developed and applied to calculation of the static electric polarizability. The method is based on density matrix…
This chapter provides a tutorial overview of first principles methods to describe the properties of matter at the ground state or equilibrium. It begins with a brief introduction to quantum and statistical mechanics for predicting the…
Neural networks have been applied to tackle many-body electron correlations for small molecules and physical models in recent years. Here we propose a new architecture that extends molecular neural networks with the inclusion of periodic…
Ab initio simulations are capable of providing detailed information of material behavior at the nanoscale. Simulating experimentally relevant situations is, however, often computationally intense. Using hybrid approaches between ab initio…
We present enhancements to the computational efficiency of exact exchange calculations using the density matrix and local support functions. We introduce a numerical method which avoids the explicit calculation the four-center two-electron…
We present new efficient (O(N log N)) methods for computing three quantities crucial to electronic structure calculations: the ionic potential, the electron-ion contribution to the Born-Oppenheimer forces, and the electron-ion contribution…
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.…
The implementation of the orbital minimization method (OMM) for solving the self-consistent Kohn-Sham (KS) problem for electronic structure calculations in a basis of non-orthogonal numerical atomic orbitals of finite-range is reported. We…
A new O(N) algorithm based on a recursion method, in which the computational effort is proportional to the number of atoms N, is presented for calculating the inverse of an overlap matrix which is needed in electronic structure calculations…
We develop several efficient algorithms for the classical \emph{Matrix Scaling} problem, which is used in many diverse areas, from preconditioning linear systems to approximation of the permanent. On an input $n\times n$ matrix $A$, this…
We introduce machine learning models of quantum mechanical observables of atoms in molecules. Instant out-of-sample predictions for proton and carbon nuclear chemical shifts, atomic core level excitations, and forces on atoms reach…
While the success of density functional theory (DFT) has led to its use in a wide variety of fields such as physics, chemistry, materials science and biochemistry, it has long been recognised that conventional methods are very inefficient…
Physically-motivated and mathematically robust atom-centred representations of molecular structures are key to the success of modern atomistic machine learning (ML) methods. They lie at the foundation of a wide range of methods to predict…
One of the potential applications of a quantum computer is solving quantum chemical systems. It is known that one of the fastest ways to obtain somewhat accurate solutions classically is to use approximations of density functional theory.…
The real-space density-functional perturbation theory (DFPT) for the computations of the response properties with respect to the atomic displacement and homogeneous electric field perturbation has been recently developed and implemented…
We present a novel algorithm which can overcome the drawbacks of the conventional linear scaling method with minimal computational overhead. This is achieved by introducing additional constraints, thus eliminating the redundancy of the…
In this work, a simple and fundamental numeric scheme dubbed as ab-initio optimization principle (AOP) is proposed for the ground states of translational invariant strongly-correlated quantum lattice models. The idea is to transform a…
A linear-algebraic theory called 'multiple Arnoldi method' is presented and realizes large-scale (order-N) electronic structure calculation with generalized eigen-value equations. A set of linear equations, in the form of (zS-H) x = b, are…
A phenomenological method based on the natural orbital representation is applied to construct the ground state one-body density matrix which describes correctly both density and momentum distributions in $^{4}He$, $^{16}O$ and $^{40}Ca$…
We propose a method for microscopic calculations of nuclear ground-state properties in the framework of density functional theory. We discuss how the density functional is equivalent to the effective action for the density, thereby…