相关论文: Practical Methods for Ab Initio Calculations on Th…

A local optimization method based on Bayesian Gaussian Processes is developed and applied to atomic structures. The method is applied to a variety of systems including molecules, clusters, bulk materials, and molecules at surfaces. The…

We show that a stochastic approach enables calculations of the optical properties of large 2-dimensional and nanotubular excitonic molecular aggregates. Previous studies of such systems relied on numerically diagonalizing the dense and…

Machine learning techniques have found their way into computational chemistry as indispensable tools to accelerate atomistic simulations and materials design. In addition, machine learning approaches hold the potential to boost the…

Except for small molecules, it is impossible to solve many electrons systems without imposing severe approximations. If the configuration interaction approaches (CI) or Coupled Clusters techniques \cite{FuldeBook} are applicable for…

In this paper, we investigate the energy minimization model of the ensemble Kohn-Sham density functional theory for metallic systems, in which a pseudo-eigenvalue matrix and a general smearing approach are involved. We study the invariance…

Two of the most widely used electronic structure theory methods, namely Hartree-Fock and Kohn-Sham density functional theory, both requires the iterative solution of a set of Schr\"odinger-like equations. The speed of convergence of such…

The random phase approximation (RPA) as formulated as an orbital-dependent, fifth-rung functional within the density functional theory (DFT) framework offers a promising approach for calculating the ground-state energies and the derived…

We present a quantum algorithm for simulating quantum chemistry with gate complexity $\tilde{O}(N^{1/3} \eta^{8/3})$ where $\eta$ is the number of electrons and $N$ is the number of plane wave orbitals. In comparison, the most efficient…

Locality of compact one-electron orbitals expanded strictly in terms of local subsets of basis functions can be exploited in density functional theory (DFT) to achieve linear growth of computation time with systems size, crucial in…

Determining ground state energies of quantum systems by hybrid classical/quantum methods has emerged as a promising candidate application for near-term quantum computational resources. Short of large-scale fault-tolerant quantum computers,…

We describe several techniques for using bulk matter for special purpose computation. In each case it is necessary to use an evolutionary algorithm to program the substrate on which the computation is to take place. In addition, the…

We present a new method which combines Car-Parrinello and Born-Oppenheimer molecular dynamics in order to accelerate density functional theory based ab-initio simulations. Depending on the system a gain in efficiency of one to two orders of…

A direct orbital optimization method is presented for density functional calculations of excited electronic states using either a real space grid or a plane wave basis set. The method is variational, provides atomic forces in the excited…

Linear scaling methods for density-functional theory (DFT) simulations are formulated in terms of localised orbitals in real-space, rather than the delocalised eigenstates of conventional approaches. In local-orbital methods, relative to…

Simulating the dynamics of charged particles in quasi-two-dimensional (quasi-2D) nanoconfined systems presents a significant computational challenge due to the long-range nature of electrostatic interactions and the geometric anisotropy. To…

Many machine learning models involve solving optimization problems. Thus, it is important to deal with a large-scale optimization problem in big data applications. Recently, subsampled Newton methods have emerged to attract much attention…

We develop a one step matrix method in order to obtain approximate solutions of first order systems and non-linear ordinary differential equations, reducible to first order systems. We find a sequence of such solutions that converge to the…

We study both static and transport properties of model quantum dots, employing density functional theory as well as (numerically) exact methods. For the lattice model under consideration the accuracy of the local-density approximation…

In the distributed nucleus approximation we represent the singular nucleus as smeared over a smallportion of a Cartesian grid. Delocalizing the nucleus allows us to solve the Poisson equation for theoverall electrostatic potential using a…

An efficient approach to calculate approximate pure-state and transition reduced density matrices in the framework of the multireference relativistic Fock-space coupled cluster (FS CC) theory is proposed. The method is based on the…