Related papers: Variational procedure for nuclear shell-model calc…
Basis set extrapolations are typically rationalized either from analytical arguments involving the partial-wave or principal expansions of the correlation energy in helium-like systems, or from fitting extrapolation parameters to reference…
The use of finite harmonic oscillator spaces in many-body calculations introduces both infrared (IR) and ultraviolet (UV) errors. The IR effects are well approximated by imposing a hard-wall boundary condition at a properly identified…
An appropriate iterative scheme for the minimization of the energy, based on the variational Monte Carlo (VMC) technique, is introduced and compared with existing stochastic schemes. We test the various methods for the 1D Heisenberg ring…
Electron-molecule collisions play a central role in both natural processes and modern technological applications, particularly in plasma processing. Conventional computational strategies such as the R-matrix method have been widely adopted…
Numerical simulations of merging black hole binaries produce the most accurate gravitational waveforms. The availability of hundreds of these numerical relativity (NR) waveforms, often containing many higher spherical harmonic modes, allows…
In the Projector Augmented Wave (PAW) method, a local potential, basis functions, and projector functions form an All-Electron (AE) basis for valence wave functions in the application of Density Functional Theory (DFT). The construction of…
The Variation Evolving Method (VEM) that originates from the continuous-time dynamics stability theory seeks the optimal solutions with variation evolution principle. After establishing the first and the second evolution equations within…
An eikonal expansion is used to provide systematic corrections to the eikonal approximation through order $1/k^2$, where $k$ is the wave number. Electron wave functions are obtained for the Dirac equation with a Coulomb potential. They are…
The Empirical Valence Bond (EVB) method offers a suitable framework to obtain reactive potentials through the coupling of non-reactive force fields. However, most of the implemented functional forms for the coupling terms depend on complex…
It is proven that the exact excited-state wave function and energy may be obtained by minimizing the energy expectation value of trial wave functions that are constrained only to have the correct nodes of the state of interest. This…
Buildings rarely perform as designed/simulated and and there are numerous tangible benefits if this gap is reconciled. A new scientific yet pragmatic methodology - called Enhanced Parameter Estimation (EPE) - is proposed that allows…
In most nuclear many-body methods, observables are calculated using many-body wave functions explicitly. The variational two-particle reduced density matrix method is one of the few exceptions to the rule. Ground-state energies of both…
Our recent formulation of the analytic and variational Slater-Roothaan (SR) method, which uses Gaussian basis sets to variationally express the molecular orbitals, electron density and the one body effective potential of density functional…
We propose a high-order spacetime wavelet method for the solution of nonlinear partial differential equations with a user-prescribed accuracy. The technique utilizes wavelet theory with a priori error estimates to discretize the problem in…
This paper deals with the weak error estimates of the exponential Euler method for semi-linear stochastic partial differential equations (SPDEs). A weak error representation formula is first derived for the exponential integrator scheme in…
We perform an extrapolative analysis of "fast-growth" free-energy-difference (DF) estimates of a computer-modeled, fully-solvated ethane<->methanol transformation. The results suggest that extrapolation can greatly reduce the systematic…
While there have been many developments in computational probes of both strongly-correlated molecular systems and machine-learning accelerated molecular dynamics, there remains a significant gap in capabilities in simulating accurate…
We have performed shell-model calculations starting from the CD-Bonn free nucleon-nucleon NN potential and making use of a new approach for the calculation of the effective interaction. This consists in deriving from the NN potential a…
The efficiency of the variational perturbation theory [Phys. Rev. C {\bf 62}, 045503 (2000)] formulated recently for many-particle systems is examined by calculating the ground state correlation energy of the 3D electron gas with the…
We present an improved formalism for quantum Monte Carlo calculations of energy derivatives and properties (e.g. the interatomic forces), with a multideterminant Jastrow-Slater function. As a function of the number $N_e$ of Slater…