The applications above show that the use of multiple- projector ONCVPSP can greatly reduce the planewave basis size in pw-AFQMC many-body calculations, while maintaining or

To determine the effect of cooking time, temperature, and salt concentration on the antioxidant activity and total phenolic content of edible mushroom, four species were used in

The presence of ghost states gives rise to some or all of the fol- lowing symptoms: the failure of the DFT self-consistent- field (SCF) process to converge; a large difference be-

In this thesis, I present two new quantum Monte Carlo techniques, the Monte Carlo Power Method and Bose-Fermi Auxiliary-Field Quantum Monte Carlo, and apply previ- ously developed

Monte Carlo methods have been applied to graphene, using either a “quasi-relativistic” low-energy theory of Dirac fermions valid near the Dirac K points for monolayer [35–40]

The summary of energy data collected from 11kV transmission line feeding Benson Idahosa University and environ at Ujokuen community are energy delivered, energy

关 45 兴 showed that the configuration space of a single-determinant of HF orbitals for the 3 P ground state carbon atom is divided into four nodal pockets, 4 but more accurate

Geospatial analysis of anthropogenic landscape features at Macurany, which include ports, middens, terra preta, and cultural forests, helped identify what processes contributed to

Because of the finite size of the simulation cell, the calculated KE and exchange energy do not converge to their exact infinite-system limits as the number of twists increases: The

To investigate the sensitivity of the QMC excita- tion energies to the choice of single-particle states, the excited-state calculations were repeated with three choices for the

For neutral excitations (excitonic promotions) this is not necessarily the case, as was demonstrated in Sec. II A, and reoptimization can potentially result in the forma- tion of

In Chap- ter 5, we will use the developed chiral NN potentials in QMC calculations to study the neutron matter equation of state up to nuclear densities at different chiral orders

The inset compares total energies (with respect to exact FP-AFQMC) for DMRG and ph-AFQMC for the small SV basis. 26 AFQMC results have the same symbols as in the main figure. 2.1

5 Projections of the NEMA phantom made with the GATE Monte Carlo projector (top row) and with the fast Monte Carlo projector (middle row) for the parallel hole, cone beam (50 cm),

We demonstrate the accuracy of the method by comparing the results from the CMR calculations with those from accurate quantum Monte Carlo (QMC) calculations available in the

연구 절차 새로 개발한 외상성 뇌손상 환자의 인지-화용언어 능력 평가도구(Cognitive-pragmatic language ability Assessment Protocol for Traumatic Brain Injury,

CUID (Centro Universitario de Idiomas a Distancia) Inglés nivel A1 (elemental) • Certificados de inglés de nivel A1 dos Centros de Linguas das universidades galegas •

Including protons in QMC calculations will require (i) be- spoke backflow functions to ensure that the cusps in DFT- generated electron orbitals occur at the electron-proton