TY - GEN
T1 - Introduction to first-principle simulation of molecular systems
AU - Cancès, Eric
N1 - Publisher Copyright:
© 2017, Springer International Publishing AG.
PY - 2017/1/1
Y1 - 2017/1/1
N2 - First-principle molecular simulation aims at computing the physical and chemical properties of a molecule, or more generally of a material system, from the fundamental laws of quantum mechanics. It is widely used in various application fields ranging from quantum chemistry to materials science and molecular biology, and is the source of many very interesting and challenging mathematical and numerical problems. This chapter is an elementary introduction to this field, covering some modeling, mathematical, and numerical aspects.
AB - First-principle molecular simulation aims at computing the physical and chemical properties of a molecule, or more generally of a material system, from the fundamental laws of quantum mechanics. It is widely used in various application fields ranging from quantum chemistry to materials science and molecular biology, and is the source of many very interesting and challenging mathematical and numerical problems. This chapter is an elementary introduction to this field, covering some modeling, mathematical, and numerical aspects.
UR - https://www.scopus.com/pages/publications/85031779540
U2 - 10.1007/978-3-319-49631-3_2
DO - 10.1007/978-3-319-49631-3_2
M3 - Conference contribution
AN - SCOPUS:85031779540
SN - 9783319496306
T3 - SEMA SIMAI Springer Series
SP - 61
EP - 106
BT - Computational Mathematics, Numerical Analysis and Applications - Lecture Notes of the XVII ‘Jacques-Louis Lions’ Spanish-French School
A2 - Mateos, Mariano
A2 - Alonso, Pedro
PB - Springer International Publishing
T2 - 17th 'Jacques-Louis Lions' Spanish-French School on Computational Mathematics, Numerical Analysis and Applications, 2016
Y2 - 6 June 2016 through 10 June 2016
ER -