Generalized valence bond wave functions in quantum Monte Carlo [PDF]
The Journal of Chemical Physics, 2010 We present a technique for using quantum Monte Carlo (QMC) to obtain high quality energy differences. We use generalized valence bond (GVB) wave functions, for an intuitive approach to capturing the important sources of static correlation, without ...
Anderson, Amos G. +1 more
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Valence Bond Theory Allows a Generalized Description of Hydrogen Bonding
Journal of the American Chemical Society, 2023 This paper describes the nature of the hydrogen bond (HB), B:---H-A, using valence bond theory (VBT). Our analysis shows that the most important HB interactions are polarization and charge transfer, and their corresponding sum displays a pattern that is identical for a variety of energy decomposition analysis (EDA) methods.
Sason Shaik +2 more
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Generalized Valence Bond Perfect-Pairing Made Versatile Through Electron-Pairs Embedding [PDF]
Journal of Chemical Theory and Computation, 2019 We present an electron-pairs-based method employing a generalized valence bond perfect-pairing (GVB-PP) ansatz that provides a uniformly accurate description of systems where various types of electron correlation play a role and the GVB-PP wave function is a suitable reference.
Ewa Pastorczak +3 more
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Negativity in the generalized Valence Bond Solid state [PDF]
Quantum Information Processing, 2016 Using a graphical presentation of the spin $S$ one dimensional Valence Bond Solid (VBS) state, based on the representation theory of the $SU(2)$ Lie-algebra of spins, we compute the spectrum of a mixed state reduced density matrix. This mixed state of two blocks of spins $A$ and $B$ is obtained by tracing out the spins outside $A$ and $B$, in the pure ...
Santos, Raul A., Korepin, V.
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Molecular interactions in electron-groups embedding generalized valence bond picture [PDF]
Theoretical Chemistry Accounts, 2018 Theoretical description of molecular interactions remains a challenge for computational chemistry. In particular, systems dominated by static correlation, in which bonds are stretched or twisted, are often beyond capabilities of methods based on a single-electron approximation, being usually a method of choice.
Ewa Pastorczak, Katarzyna Pernal
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Pseudospectral contracted configuration interaction from a generalized valence bond reference [PDF]
The Journal of Chemical Physics, 1994 A multireference configuration interaction method is presented based upon pseudospectral integration and a novel generalized valence bond referenced contraction procedure.
Friesner, Richard A. +3 more
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Time-Dependent Multiconfigurational Short-Range Density Functional Theory with Generalized Valence Bond Wave Functions. [PDF]
J Phys Chem AHapka M, Jensen HJA.
europepmc +4 more sources
Insights into the Electronic Structure of Molecules from Generalized Valence Bond Theory [PDF]
The Journal of Physical Chemistry A, 2016 In this article we describe the unique insights into the electronic structure of molecules provided by generalized valence bond (GVB) theory. We consider selected prototypical hydrocarbons as well as a number of hypervalent molecules and a set of first- and second-row valence isoelectronic species.
Thom H, Dunning +3 more
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Automatic Construction of the Initial Orbitals for Efficient Generalized Valence Bond Calculations of Large Systems. [PDF]
J Chem Theory Comput, 2019 Wang Q, Zou J, Xu E, Pulay P, Li S.
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A generalized valence bond basis for the half-filled Hubbard model
, 2011 I present a non-orthogonal and overcomplete set of states that spans the S_tot=0 Hilbert subspace for a fermionic system with four possible spin configurations per site, on a half-filled lattice with an even number of sites. This set consists of possible pairing of the spins into three bond types: singlet bonds and positive and negative charge bonds ...
Christopher Graves
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