Works (8)

Updated: July 5th, 2023 16:00

2009 journal article

QWalk: A quantum Monte Carlo program for electronic structure

JOURNAL OF COMPUTATIONAL PHYSICS, 228(9), 3390–3404.

By: L. Wagner n, M. Bajdich n & L. Mitas n

author keywords: Monte Carlo; Stochastic methods; Quantum mechanics
TL;DR: QWalk, a new computational package capable of performing quantum Monte Carlo electronic structure calculations for molecules and solids with many electrons, is described. (via Semantic Scholar)
Source: Web Of Science
Added: August 6, 2018

2008 journal article

Pfaffian pairing and backflow wavefunctions for electronic structure quantum Monte Carlo methods

PHYSICAL REVIEW B, 77(11).

By: M. Bajdich n, L. Mitas n, L. Wagner n & K. Schmidt*

UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (OpenAlex)
Source: Web Of Science
Added: August 6, 2018

2007 journal article

Energetics and dipole moment of transition metal monoxides by quantum Monte Carlo

JOURNAL OF CHEMICAL PHYSICS, 126(3).

By: L. Wagner n & L. Mitas n

MeSH headings : Bayes Theorem; Biophysics / methods; Chemistry, Physical / methods; Metals / chemistry; Models, Chemical; Models, Statistical; Monte Carlo Method; Oxygen / chemistry; Quantum Theory; Reproducibility of Results; Software; Thermodynamics; Transition Elements / chemistry
TL;DR: Highly accurate first principles calculations of the properties of TM monoxide molecules within fixed-node diffusion Monte Carlo and reptation Monte Carlo are reported on. (via Semantic Scholar)
Source: Web Of Science
Added: August 6, 2018

2007 review

Transition metal oxides using quantum Monte Carlo

[Review of ]. Journal of Physics. Condensed Matter, 19(34).

By: L. Wagner

Source: NC State University Libraries
Added: August 6, 2018

2006 journal article

Pfaffian pairing wave functions in electronic-structure quantum Monte Carlo simulations

PHYSICAL REVIEW LETTERS, 96(13).

By: M. Bajdich n, L. Mitas n, G. Drobny n, L. Wagner n & K. Schmidt*

TL;DR: This work investigates the accuracy of trial wave functions for quantum Monte Carlo based on Pfaffian functional form with singlet and triplet pairing and finds that Pfaffians lead to substantial improvements in fermions when compared to Hartree-Fock wave functions. (via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (OpenAlex)
Source: Web Of Science
Added: August 6, 2018

2005 journal article

Approximate and exact nodes of fermionic wavefunctions: Coordinate transformations and topologies

PHYSICAL REVIEW B, 72(7).

By: M. Bajdich n, L. Mitas n, G. Drobny n & L. Wagner n

UN Sustainable Development Goal Categories
16. Peace, Justice and Strong Institutions (OpenAlex)
Source: Web Of Science
Added: August 6, 2018

2003 journal article

A quantum Monte Carlo study of electron correlation in transition metal oxygen molecules

CHEMICAL PHYSICS LETTERS, 370(3-4), 412–417.

By: L. Wagner n & L. Mitas n

Source: Web Of Science
Added: August 6, 2018

2002 journal article

Effects of surface termination on the band gap of ultrabright Si-29 nanoparticles: Experiments and computational models

PHYSICAL REVIEW B, 65(19).

By: G. Belomoin*, E. Rogozhina*, J. Therrien*, P. Braun*, L. Abuhassan*, M. Nayfeh*, L. Wagner*, L. Mitas*

Source: Web Of Science
Added: August 6, 2018

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