Ab initio quantum chemistry methods are computational chemistry methods based on quantum chemistry. The term ab initio was first used in quantumâ€¦Â (More)

Semantic Scholar uses AI to extract papers important to this topic.

2014

2014

- SzilÃ¡rd Szalay, Max Pfeffer, +4 authors Ã–rs Legeza
- 2014

The treatment of high-dimensional problems such as the SchrÃ¶dinger equation can be approached by concepts of tensor productâ€¦Â (More)

Is this relevant?

Highly Cited

2009

Highly Cited

2009

- Volker Blum, Ralf Gehrke, +5 authors Matthias Scheffler
- Computer Physics Communications
- 2009

a r t i c l e i n f o a b s t r a c t Keywords: Ab initio molecular simulations Density-functional theory Atom-centered basisâ€¦Â (More)

Is this relevant?

2004

2004

Accurate ab initio methods for performing quantum mechanical calculations have been available for many years, but their speedâ€¦Â (More)

Is this relevant?

2003

2003

- Takeshi Yanai, Haruyuki Nakano, +7 authors Kimihiko Hirao
- International Conference on Computational Science
- 2003

Present molecular quantum theory is highly sophisticated, and has evolved dramatically. Software forms a basis for computationalâ€¦Â (More)

Is this relevant?

Highly Cited

2002

Highly Cited

2002

- JosÃ© M. Soler, Emilio Artacho, Julian D Gale, Alberto GarÄ‡Ä±a, Javier Junquera, Daniel SÃ¡nchez-Portal
- 2002

JosÃ© M. Soler, Emilio Artacho, Julian D. Gale, Alberto GarÄ‡Ä±a, Javier Junquera, 5 Pablo OrdejÃ³n, and Daniel SÃ¡nchez-Portal 1 Depâ€¦Â (More)

Is this relevant?

Highly Cited

2001

Highly Cited

2001

- Jeremy J Taylor, Hong Guo, Jian Wang
- 2001

We report on a self-consistent ab initio technique for modeling quantum transport properties of atomic and molecular scaleâ€¦Â (More)

Is this relevant?

2000

2000

- Jon Baker, Matt Shirel
- Parallel Computing
- 2000

The advent of mass-market personal computers (PC) and the associated price reduction in virtually all computer components hasâ€¦Â (More)

Is this relevant?

Highly Cited

2000

Highly Cited

2000

- Dominik Marx, JÃ¼rg Hutter
- 2000

c Â© 2000 by John von Neumann Institute for Computing Permission to make digital or hard copies of portions of this work forâ€¦Â (More)

Is this relevant?

2000

2000

- C. P. Sosa, G. Scalmani, Roberto Gomperts, Michael J. Frisch
- Parallel Computing
- 2000

In this study we report the implementation of Gaussian 98 using OpenMP. OpenMP is a standard for parallel programming on sharedâ€¦Â (More)

Is this relevant?

1999

1999

We performed studies of fluctuating charge, fluctuating dipole, and combined models for substituted benzenes and concluded thatâ€¦Â (More)

Is this relevant?