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of 14 206
pro vyhledávání: '"Slater determinant"'
The accuracy of phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) can be systematically improved with better trial states. Using multi-Slater determinant trial states, ph-AFQMC has the potential to faithfully treat strongly correlated systems,
Externí odkaz:
http://arxiv.org/abs/2406.08314
Autor:
Blunt, Nick S.
We present a study of fixed and partial-node approximations in Slater determinant basis sets, using full configuration interaction quantum Monte Carlo (FCIQMC) to perform sampling. Walker annihilation in the FCIQMC method allows partial-node simulati
Externí odkaz:
http://arxiv.org/abs/2105.09875
Akademický článek
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Geminal wavefunctions have been employed to model strongly-correlated electrons. These wavefunctions represent products of weakly-correlated pairs of electrons and reasonable approximations are computable with polynomial cost. In particular, Richards
Externí odkaz:
http://arxiv.org/abs/2009.08349
Publikováno v:
Phys. Rev. A 100, 023621 (2019)
We introduce an efficient and numerically stable technique to make use of a BCS trial wave function in the computation of correlation functions of strongly correlated quantum fermion systems. The technique is applicable to any projection approach inv
Externí odkaz:
http://arxiv.org/abs/1905.05012
The Auxiliary-Field Quantum Monte Carlo (AFQMC) algorithm is a powerful quantum many-body method that can be used successfully as an alternative to standard quantum chemistry approaches to compute the ground state of many body systems, such as molecu
Externí odkaz:
http://arxiv.org/abs/1801.10307
Autor:
Kristyan, Sandor
Considering the emblematic Hartree-Fock (HF) energy expression with single Slater determinant and the ortho-normal molecular orbits (MO) in it, expressed as a linear combination (LC) of atomic orbits (LCAO) basis set functions, the HF energy expressi
Externí odkaz:
http://arxiv.org/abs/1812.11013
Within ab initio Quantum Monte Carlo simulations, the leading numerical cost for large systems is the computation of the values of the Slater determinants in the trial wavefunction. Each Monte Carlo step requires finding the determinant of a dense ma
Externí odkaz:
http://arxiv.org/abs/1708.00744
Autor:
Sunko, D. K.
Publikováno v:
Phys. Rev. A 93, 062109 (2016)
The basic question is addressed, how the space dimension $d$ is encoded in the Hilbert space of $N$ identical fermions. There appears a finite number $N!^{d-1}$ of many-body wave functions, called shapes, which cannot be generated by trivial combinat
Externí odkaz:
http://arxiv.org/abs/1605.06002
Autor:
Zhang, J. M., Mauser, Norbert J.
Publikováno v:
Phys. Rev. A 94, 032513 (2016)
We study the optimal Slater-determinant approximation of an $N$-fermion wave function analytically. That is, we seek the Slater-determinant (constructed out of $N$ orthonormal single-particle orbitals) wave function having largest overlap with a give
Externí odkaz:
http://arxiv.org/abs/1510.05634