相关论文: Efficient basis expansion for describing linear an…
We have developed a reduced-cost non-Dyson third-order algebraic diagrammatic construction theory for the electron-attachment problem based on state-specific frozen natural orbitals. Density fitting and truncated natural auxiliary functions…
The 1/$N$ expansion solutions for the interacting boson model are extended to higher orders using computer algebra. The analytic results are compared with those obtained from an exact diagonalization of the Hamiltonian and are shown to be…
Methods for calculating an electron density of a periodic crystal constructed using non-orthogonal localised orbitals are discussed. We demonstrate that an existing method based on the matrix expansion of the inverse of the overlap matrix…
We describe a method for imposing the correct electron-nucleus (e-n) cusp in molecular orbitals expanded as a linear combination of (cuspless) Gaussian basis functions. Enforcing the e-n cusp in trial wave functions is an important asset in…
Lattice defects in crystalline materials create long-range elastic fields which can be modelled on the atomistic scale using an infinite system of discrete nonlinear force balance equations. Starting with these equations, this work…
The semi-exponential basis set of radial functions (A.M. Frolov, Physics Letters A {\bf 374}, 2361 (2010)) is used for variational computations of bound states in three-electron atomic systems. It appears that semi-exponential basis set has…
Extended free energy Lagrangians are proposed for first principles molecular dynamics simulations at finite electronic temperatures for plane-wave pseudopotential and local orbital density matrix based calculations. Thanks to the extended…
The method of McCurdy, Baertschy, and Rescigno, J. Phys. B, 37, R137 (2004) is generalized to obtain a straightforward, surprisingly accurate, and scalable numerical representation for calculating the electronic wave functions of molecules.…
We introduce a diagrammatic quantum field formalism for the evaluation of normalized expectation values of operators, and suitable for systems with localized electrons. It is used to develop a convergent series expansion for the energy in…
We demonstrate how to determine numerically nearly exact orthonormal orbitals that are optimal for evaluation of the energy of arbitrary (correlated) states of atoms and molecules by minimization of the energy Lagrangian. Orbitals are…
Quantum simulations of lattice gauge theories offer the potential to directly study the non-perturbative dynamics of quantum chromodynamics, but naive analyses suggest that they require large computational resources. Large $N_c$ expansions…
Due to a beneficial balance of computational cost and accuracy, real-time time-dependent density functional theory has emerged as a promising first-principles framework to describe electron real-time dynamics. Here we discuss recent…
We demonstrate that a numerical linked cluster expansion method is a powerful tool to calculate quantum dynamics. We calculate the dynamics of the magnetization and spin correlations in the two-dimensional transverse field Ising and XXZ…
We present an approach to accelerate real-space electronic structure methods several fold, without loss of accuracy, by reducing the dimension of the discrete eigenproblem that must be solved. To accomplish this, we construct an efficient,…
We investigate the use of extended phase-space symplectic integration for simulating two different classes of electron dynamics. The first one, with one and a half degrees of freedom, comes from plasma physics and describes the classical…
A simple method of variational calculations of the electronic structure of a two-electron atom/ion, primarily near the nucleus, is proposed. The method as a whole consists of a standard solution of a generalized matrix eigenvalue equation,…
We present an efficient approach to the electron correlation problem that is well-suited for strongly interacting many-body systems, but requires only mean-field-like computational cost. %which is based on orbital optimization of electron…
We investigate the suitability of natural orbitals as a basis for describing many-body excitations. We analyze to which extend the natural orbitals describe both bound as well as ionized excited states and show that depending on the…
An energy functional for orbital based $O(N)$ calculations is proposed, which depends on a number of non orthogonal, localized orbitals larger than the number of occupied states in the system, and on a parameter, the electronic chemical…
The account of electron correlation and its efficient separation into dynamic and nondynamic parts plays a key role in the development of computational methods. In this paper we suggest a physically-sound matrix formulation to split…