相关论文: Calculations of Potential Energy Surfaces Using Mo…
The accuracy of the energy landscape of silicon systems obtained from various density functional methods, a tight binding scheme and force fields is studied. Quantum Monte Carlo results serve as quasi exact reference values. In addition to…
In this work we theoretically study pairing in two-dimensional Fermi gases, a system which is experimentally accessible using cold atoms. We start by deriving the mean-field pairing gap equation for a coordinate-space potential with a…
Within Full Configuration Interaction Quantum Monte Carlo, we investigate how the statistical error behaves as a function of the parameters which control the stochastic sampling. We define the inefficiency as a measure of the statistical…
A one-electron Schroedinger equation based on special one-electron potentials for atoms is shown to exist that produces orbitals for an arbitrary molecule that are sufficiently accurate to be used without modification to construct single-…
Ground state structures found in nature are in many cases of high symmetry. But structure prediction methods typically render only a small fraction of high symmetry structures. Especially for large crystalline unit cells there are many low…
Motivated by recent suggestions --to split the electron-electron interaction into a short-range part, to be treated within the density functional theory, and a long-range part, to be handled by other techniques-- we compute, with a…
We investigate the sign problem for full configuration interaction quantum Monte Carlo (FCIQMC), a stochastic algorithm for finding the ground state solution of the Schr\"odinger equation with substantially reduced computational cost…
How does an electrochemical interface respond to changes in the electrode potential? How does the response affect the key properties of the system - energetics, excess charge, capacitance? Essential questions key to ab-initio simulations of…
The variational and diffusion quantum Monte Carlo methods are used to calculate the correlation energy of the paramagnetic three-dimensional homogeneous electron gas at intermediate to high density. Ground state energies in finite cells are…
Heterostructures combining diverse physico-chemical properties are increasingly in demand for a wide range of applications in modern science and technology. However, despite their importance in materials science, accurately determining…
Hierarchy configuration interaction (hCI) has been recently introduced as an alternative configuration interaction (CI) route combining excitation degree and seniority number, which showed to efficiently recover both dynamic and static…
We recently proposed a novel approach to converging electronic energies equivalent to high-level coupled-cluster (CC) computations by combining the deterministic CC($P$;$Q$) formalism with the stochastic configuration interaction (CI) and…
We formulate statistical-mechanical inverse methods in order to determine optimized interparticle interactions that spontaneously produce target many-particle configurations. Motivated by advances that give experimentalists greater and…
We introduce a new procedure for iterative selection of determinant spaces capable of describing highly correlated systems. This adaptive configuration interaction (ACI) determines an optimal basis by an iterative procedure in which the…
Short-range corrections to long-range selected configuration interaction calculations are derived from perturbation theory considerations and applied to harmonium (with two to six electrons for some low-lying states). No fitting to…
[Background] Single-reference density functional theory is very successful in reproducing bulk nuclear properties like binding energies, radii, or quadrupole moments throughout the entire periodic table. Its extension to the multi-reference…
Traditional multiconfiguration Hartree-Fock (MCHF) and configuration interaction (CI) methods are based on a single orthonormal orbital basis (OB). For atoms with complicated shell structures, a large OB is needed to saturate all the…
The recently developed semistochastic heat-bath configuration interaction (SHCI) method is a systematically improvable selected configuration interaction plus perturbation theory method capable of giving essentially exact energies for…
Considering recent advancements and successes in the development of efficient quantum algorithms for electronic structure calculations --- alongside impressive results using machine learning techniques for computation --- hybridizing…
In a previous paper we proposed a Projected Configuration Interaction method that uses sets of axially deformed single particle states to build up the many body basis. We show that the choice of the basis set is essential for the efficiency…